REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qk7_1_B DATA FIRST_RESID 3 DATA SEQUENCE KITPVSVKKV DDKVTLYKTT ATADSDKFKI SQILTFNFIK DKSYDKDTLV DATA SEQUENCE LKAAGNINSG YEKPNPNDYD FSKLYWGAKY NVSISSQSND SVNVVDYAPK DATA SEQUENCE NQNEEFQVQN TLGYTFGGDI SISNGLXXXX XXXTAFSETI NYKQESYRTT DATA SEQUENCE LSRCTNYKNV GWGVEAHKIM NNGWGPYGRD SFHPTYGNEL FLAGRXXXAY DATA SEQUENCE AGQNFIAQHQ MPLLSRSNFN PEFLSVLSHR QDGAKKSKIT VTYQREMDLY DATA SEQUENCE QIRWNGFYWA GANYKNFKTR TFKSTYEIDW ENHKVKLLDT KETENNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.653 176.600 0.088 0.000 0.988 3 K CA 0.000 56.327 56.287 0.067 0.000 0.838 3 K CB 0.000 32.531 32.500 0.052 0.000 1.064 4 I N 2.068 122.682 120.570 0.073 0.000 2.548 4 I HA 0.593 4.763 4.170 -0.000 0.000 0.287 4 I C 0.824 176.975 176.117 0.057 0.000 1.103 4 I CA -0.495 60.851 61.300 0.078 0.000 1.049 4 I CB 1.221 39.265 38.000 0.072 0.000 1.232 4 I HN 1.164 nan 8.210 nan 0.000 0.429 5 T N 3.679 118.271 114.554 0.063 0.000 2.900 5 T HA 0.431 4.781 4.350 -0.000 0.000 0.307 5 T C -1.952 172.778 174.700 0.050 0.000 1.065 5 T CA -0.911 61.222 62.100 0.055 0.000 1.105 5 T CB 0.581 69.486 68.868 0.062 0.000 0.979 5 T HN 0.552 nan 8.240 nan 0.000 0.544 6 P HA 0.163 nan 4.420 nan 0.000 0.271 6 P C -0.224 177.114 177.300 0.063 0.000 1.233 6 P CA -0.566 62.559 63.100 0.042 0.000 0.789 6 P CB 0.227 31.948 31.700 0.035 0.000 0.951 7 V N 1.293 121.252 119.914 0.075 0.000 2.585 7 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 7 V C 1.102 177.258 176.094 0.102 0.000 1.035 7 V CA 0.408 62.780 62.300 0.120 0.000 1.084 7 V CB -0.158 31.759 31.823 0.157 0.000 0.953 7 V HN 0.744 nan 8.190 nan 0.000 0.483 8 S N 4.441 120.197 115.700 0.094 0.000 2.549 8 S HA 0.816 5.286 4.470 -0.000 0.000 0.297 8 S C -0.825 173.777 174.600 0.003 0.000 1.115 8 S CA -0.796 57.433 58.200 0.048 0.000 1.059 8 S CB 1.981 65.204 63.200 0.037 0.000 1.046 8 S HN 0.416 nan 8.310 nan 0.000 0.506 9 V N 2.021 121.899 119.914 -0.061 0.000 2.487 9 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 9 V C -0.321 175.669 176.094 -0.173 0.000 1.028 9 V CA -0.636 61.535 62.300 -0.214 0.000 0.860 9 V CB 1.585 33.282 31.823 -0.211 0.000 0.991 9 V HN 0.986 nan 8.190 nan 0.000 0.427 10 K N 3.963 124.232 120.400 -0.219 0.000 2.535 10 K HA 0.401 4.721 4.320 -0.000 0.000 0.253 10 K C -0.497 176.011 176.600 -0.152 0.000 0.953 10 K CA -0.707 55.501 56.287 -0.131 0.000 0.863 10 K CB 1.259 33.724 32.500 -0.057 0.000 1.111 10 K HN 0.612 nan 8.250 nan 0.000 0.431 11 K N 4.074 124.405 120.400 -0.116 0.000 2.338 11 K HA 0.080 4.400 4.320 -0.000 0.000 0.290 11 K C 0.660 177.229 176.600 -0.051 0.000 1.069 11 K CA -0.205 56.029 56.287 -0.087 0.000 0.941 11 K CB 0.876 33.339 32.500 -0.061 0.000 1.023 11 K HN 0.408 nan 8.250 nan 0.000 0.477 12 V N 3.196 123.088 119.914 -0.037 0.000 2.649 12 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 12 V C 0.309 176.386 176.094 -0.028 0.000 1.054 12 V CA 1.530 63.821 62.300 -0.015 0.000 1.073 12 V CB -0.708 31.126 31.823 0.018 0.000 0.699 12 V HN 0.979 nan 8.190 nan 0.000 0.463 13 D N -3.442 116.936 120.400 -0.038 0.000 3.010 13 D HA 0.221 4.861 4.640 -0.000 0.000 0.353 13 D C 0.589 176.865 176.300 -0.040 0.000 1.415 13 D CA 0.128 54.097 54.000 -0.052 0.000 0.864 13 D CB 0.098 40.843 40.800 -0.092 0.000 1.445 13 D HN -0.059 nan 8.370 nan 0.000 0.516 14 D N -0.717 119.657 120.400 -0.043 0.000 2.263 14 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 14 D C 1.296 177.601 176.300 0.009 0.000 0.971 14 D CA 1.270 55.262 54.000 -0.012 0.000 0.867 14 D CB -0.409 40.386 40.800 -0.009 0.000 0.929 14 D HN 0.312 nan 8.370 nan 0.000 0.492 15 K N -0.956 119.431 120.400 -0.022 0.000 2.370 15 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 15 K C -0.065 176.619 176.600 0.140 0.000 1.070 15 K CA 0.148 56.468 56.287 0.055 0.000 0.998 15 K CB 2.112 34.582 32.500 -0.051 0.000 0.911 15 K HN 0.338 nan 8.250 nan 0.000 0.533 16 V N 2.380 122.335 119.914 0.068 0.000 2.531 16 V HA 0.270 4.390 4.120 -0.000 0.000 0.301 16 V C -0.554 175.556 176.094 0.026 0.000 1.034 16 V CA -0.624 61.738 62.300 0.104 0.000 0.865 16 V CB 1.873 33.779 31.823 0.139 0.000 0.995 16 V HN 0.083 nan 8.190 nan 0.000 0.424 17 T N 5.984 120.545 114.554 0.012 0.000 2.863 17 T HA 0.733 5.083 4.350 -0.000 0.000 0.285 17 T C -0.580 174.003 174.700 -0.196 0.000 1.009 17 T CA -0.504 61.516 62.100 -0.133 0.000 0.989 17 T CB 1.572 70.332 68.868 -0.181 0.000 1.004 17 T HN 0.358 nan 8.240 nan 0.000 0.455 18 L N 2.798 123.828 121.223 -0.323 0.000 2.322 18 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 18 L C -1.256 175.343 176.870 -0.452 0.000 1.014 18 L CA -1.048 53.647 54.840 -0.242 0.000 0.815 18 L CB 0.873 42.871 42.059 -0.101 0.000 1.247 18 L HN 0.644 nan 8.230 nan 0.000 0.421 19 Y N 2.378 122.647 120.300 -0.052 0.000 2.328 19 Y HA 0.414 4.964 4.550 0.000 0.000 0.333 19 Y C 0.022 176.008 175.900 0.144 0.000 0.958 19 Y CA -0.674 57.441 58.100 0.025 0.000 1.167 19 Y CB 1.582 40.027 38.460 -0.025 0.000 1.151 19 Y HN 0.402 nan 8.280 nan 0.000 0.470 20 K N 2.395 122.928 120.400 0.222 0.000 2.274 20 K HA 0.556 4.876 4.320 -0.000 0.000 0.262 20 K C -0.942 175.780 176.600 0.203 0.000 0.961 20 K CA -0.308 56.099 56.287 0.199 0.000 0.833 20 K CB 1.500 34.080 32.500 0.134 0.000 1.102 20 K HN 0.732 nan 8.250 nan 0.000 0.436 21 T N 1.440 116.134 114.554 0.235 0.000 2.893 21 T HA 0.390 4.740 4.350 -0.000 0.000 0.293 21 T C -1.123 173.707 174.700 0.217 0.000 1.027 21 T CA -0.396 61.817 62.100 0.188 0.000 0.988 21 T CB 1.467 70.417 68.868 0.137 0.000 1.043 21 T HN 0.464 nan 8.240 nan 0.000 0.461 22 T N 3.602 118.250 114.554 0.156 0.000 2.770 22 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 22 T C -0.304 174.483 174.700 0.144 0.000 0.988 22 T CA -0.540 61.647 62.100 0.144 0.000 0.957 22 T CB 1.022 69.944 68.868 0.088 0.000 0.930 22 T HN 0.902 nan 8.240 nan 0.000 0.443 23 A N 3.053 125.981 122.820 0.180 0.000 2.330 23 A HA 0.770 5.090 4.320 -0.000 0.000 0.327 23 A C 0.080 177.762 177.584 0.164 0.000 1.155 23 A CA -0.714 51.428 52.037 0.175 0.000 0.803 23 A CB 0.863 19.965 19.000 0.170 0.000 1.208 23 A HN 0.669 nan 8.150 nan 0.000 0.477 24 T N 1.677 116.333 114.554 0.170 0.000 2.809 24 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 24 T C -0.342 174.471 174.700 0.188 0.000 0.992 24 T CA -0.004 62.185 62.100 0.148 0.000 0.957 24 T CB 1.385 70.312 68.868 0.099 0.000 0.942 24 T HN 1.172 nan 8.240 nan 0.000 0.439 25 A N 3.244 126.200 122.820 0.227 0.000 2.343 25 A HA 0.744 5.064 4.320 -0.000 0.000 0.308 25 A C -1.116 176.663 177.584 0.325 0.000 1.092 25 A CA -0.802 51.411 52.037 0.293 0.000 0.751 25 A CB 0.910 20.105 19.000 0.324 0.000 1.203 25 A HN 0.660 nan 8.150 nan 0.000 0.452 26 D N 0.985 121.478 120.400 0.155 0.000 2.350 26 D HA 0.525 5.165 4.640 -0.000 0.000 0.245 26 D C -0.691 175.330 176.300 -0.466 0.000 1.036 26 D CA 0.013 53.932 54.000 -0.135 0.000 0.848 26 D CB 2.039 42.799 40.800 -0.065 0.000 1.307 26 D HN 0.354 nan 8.370 nan 0.000 0.469 27 S N 1.045 116.236 115.700 -0.849 0.000 2.594 27 S HA 0.145 4.615 4.470 -0.000 0.000 0.322 27 S C 0.607 174.991 174.600 -0.359 0.000 1.085 27 S CA -0.649 57.109 58.200 -0.737 0.000 1.116 27 S CB 0.959 63.478 63.200 -1.134 0.000 0.979 27 S HN 0.348 nan 8.310 nan 0.000 0.465 28 D N 4.372 124.632 120.400 -0.233 0.000 2.144 28 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 28 D C 1.834 178.077 176.300 -0.095 0.000 0.984 28 D CA 1.390 55.315 54.000 -0.125 0.000 0.834 28 D CB 0.083 40.830 40.800 -0.087 0.000 0.955 28 D HN 0.680 nan 8.370 nan 0.000 0.465 29 K N -1.063 119.242 120.400 -0.158 0.000 2.063 29 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 29 K C 1.163 177.834 176.600 0.119 0.000 1.048 29 K CA 1.195 57.421 56.287 -0.101 0.000 0.928 29 K CB -0.112 32.222 32.500 -0.278 0.000 0.713 29 K HN 0.164 nan 8.250 nan 0.000 0.442 30 F N 0.634 120.538 119.950 -0.077 0.000 2.746 30 F HA 0.112 4.638 4.527 -0.000 0.000 0.297 30 F C 0.342 176.122 175.800 -0.034 0.000 1.113 30 F CA -0.015 57.958 58.000 -0.044 0.000 1.367 30 F CB 0.167 39.148 39.000 -0.031 0.000 1.111 30 F HN -0.275 nan 8.300 nan 0.000 0.590 31 K N 0.980 121.436 120.400 0.093 0.000 3.239 31 K HA -0.190 4.130 4.320 -0.000 0.000 0.270 31 K C -0.382 176.259 176.600 0.070 0.000 1.049 31 K CA 0.455 56.776 56.287 0.057 0.000 0.769 31 K CB -2.973 29.576 32.500 0.081 0.000 1.305 31 K HN 0.409 nan 8.250 nan 0.000 0.469 32 I N -0.326 120.242 120.570 -0.003 0.000 2.608 32 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 32 I C 0.045 176.120 176.117 -0.071 0.000 1.049 32 I CA -0.742 60.581 61.300 0.038 0.000 1.063 32 I CB 2.388 40.461 38.000 0.121 0.000 1.248 32 I HN 0.228 nan 8.210 nan 0.000 0.424 33 S N 5.457 121.204 115.700 0.078 0.000 2.736 33 S HA 0.400 4.870 4.470 -0.000 0.000 0.285 33 S C -1.109 173.594 174.600 0.172 0.000 1.163 33 S CA -0.644 57.597 58.200 0.068 0.000 1.025 33 S CB 1.060 64.286 63.200 0.043 0.000 1.030 33 S HN 0.594 nan 8.310 nan 0.000 0.486 34 Q N 4.128 124.013 119.800 0.142 0.000 2.322 34 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 34 Q C -0.681 175.366 176.000 0.077 0.000 0.960 34 Q CA -0.083 55.730 55.803 0.017 0.000 0.934 34 Q CB 1.303 29.923 28.738 -0.198 0.000 1.200 34 Q HN 0.670 nan 8.270 nan 0.000 0.435 35 I N 4.842 125.466 120.570 0.090 0.000 2.359 35 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 35 I C -0.686 175.438 176.117 0.012 0.000 1.018 35 I CA -0.435 60.899 61.300 0.057 0.000 1.173 35 I CB 0.650 38.678 38.000 0.047 0.000 1.326 35 I HN 0.377 nan 8.210 nan 0.000 0.462 36 L N 6.185 127.389 121.223 -0.032 0.000 2.296 36 L HA 0.521 4.861 4.340 -0.000 0.000 0.286 36 L C -0.181 176.573 176.870 -0.193 0.000 1.023 36 L CA -0.399 54.326 54.840 -0.191 0.000 0.812 36 L CB 1.610 43.482 42.059 -0.313 0.000 1.223 36 L HN 0.472 nan 8.230 nan 0.000 0.421 37 T N 2.762 117.158 114.554 -0.263 0.000 2.770 37 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 37 T C -0.544 173.991 174.700 -0.275 0.000 0.988 37 T CA -0.267 61.760 62.100 -0.123 0.000 0.957 37 T CB 0.557 69.403 68.868 -0.037 0.000 0.930 37 T HN 0.102 nan 8.240 nan 0.000 0.443 38 F N 3.242 123.122 119.950 -0.115 0.000 2.385 38 F HA 0.381 4.908 4.527 -0.000 0.000 0.360 38 F C 0.892 176.561 175.800 -0.217 0.000 1.122 38 F CA -0.900 56.952 58.000 -0.248 0.000 1.090 38 F CB 0.977 39.815 39.000 -0.269 0.000 1.150 38 F HN 0.383 nan 8.300 nan 0.000 0.472 39 N N 5.034 123.626 118.700 -0.179 0.000 2.511 39 N HA 0.248 4.988 4.740 -0.000 0.000 0.249 39 N C -1.180 174.133 175.510 -0.328 0.000 0.971 39 N CA -0.313 52.618 53.050 -0.197 0.000 0.938 39 N CB 1.031 39.330 38.487 -0.314 0.000 1.131 39 N HN 0.307 nan 8.380 nan 0.000 0.505 40 F N 1.691 121.639 119.950 -0.004 0.000 2.394 40 F HA 0.451 4.978 4.527 -0.000 0.000 0.340 40 F C 1.000 176.774 175.800 -0.043 0.000 1.105 40 F CA -0.574 57.456 58.000 0.050 0.000 1.124 40 F CB 1.077 40.185 39.000 0.180 0.000 1.145 40 F HN 0.173 nan 8.300 nan 0.000 0.505 41 I N 3.782 124.390 120.570 0.063 0.000 2.359 41 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 41 I C -0.222 175.937 176.117 0.070 0.000 1.018 41 I CA -0.647 60.577 61.300 -0.126 0.000 1.173 41 I CB 1.180 38.844 38.000 -0.560 0.000 1.326 41 I HN 0.496 nan 8.210 nan 0.000 0.462 42 K N 5.771 126.253 120.400 0.137 0.000 2.253 42 K HA 0.213 4.533 4.320 -0.000 0.000 0.277 42 K C -1.092 175.626 176.600 0.197 0.000 1.053 42 K CA -0.382 56.029 56.287 0.206 0.000 0.892 42 K CB 0.857 33.509 32.500 0.254 0.000 1.102 42 K HN 0.449 nan 8.250 nan 0.000 0.469 43 D N 4.422 124.975 120.400 0.254 0.000 2.471 43 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 43 D C 0.064 176.552 176.300 0.313 0.000 1.116 43 D CA -0.363 53.845 54.000 0.345 0.000 0.853 43 D CB 1.406 42.482 40.800 0.460 0.000 1.123 43 D HN 0.467 nan 8.370 nan 0.000 0.540 44 K N 0.882 121.477 120.400 0.325 0.000 2.555 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 44 K C 1.329 178.061 176.600 0.220 0.000 1.032 44 K CA 0.571 57.007 56.287 0.248 0.000 1.004 44 K CB 0.220 32.848 32.500 0.213 0.000 0.804 44 K HN 0.321 nan 8.250 nan 0.000 0.496 45 S N -1.047 114.773 115.700 0.201 0.000 2.554 45 S HA 0.072 4.542 4.470 -0.000 0.000 0.226 45 S C -0.131 174.524 174.600 0.091 0.000 0.980 45 S CA -0.694 57.529 58.200 0.038 0.000 0.939 45 S CB -0.028 62.979 63.200 -0.322 0.000 0.832 45 S HN 0.282 nan 8.310 nan 0.000 0.486 46 Y N 2.018 122.314 120.300 -0.007 0.000 2.433 46 Y HA 0.370 4.920 4.550 -0.000 0.000 0.337 46 Y C -1.169 174.752 175.900 0.036 0.000 1.026 46 Y CA -0.942 57.160 58.100 0.002 0.000 1.037 46 Y CB 1.435 39.916 38.460 0.035 0.000 1.245 46 Y HN 0.246 nan 8.280 nan 0.000 0.443 47 D N 4.195 124.419 120.400 -0.293 0.000 2.738 47 D HA 0.172 4.812 4.640 -0.000 0.000 0.246 47 D C -0.820 175.236 176.300 -0.406 0.000 1.270 47 D CA -0.223 53.636 54.000 -0.235 0.000 0.833 47 D CB 0.388 41.098 40.800 -0.150 0.000 1.040 47 D HN 0.334 nan 8.370 nan 0.000 0.487 48 K N 0.670 120.673 120.400 -0.663 0.000 2.316 48 K HA 0.243 4.563 4.320 -0.000 0.000 0.251 48 K C -0.745 175.748 176.600 -0.178 0.000 0.934 48 K CA -0.803 55.188 56.287 -0.492 0.000 0.802 48 K CB 2.050 34.175 32.500 -0.626 0.000 1.171 48 K HN -0.030 nan 8.250 nan 0.000 0.426 49 D N 1.771 122.137 120.400 -0.057 0.000 2.345 49 D HA 0.100 4.740 4.640 -0.000 0.000 0.247 49 D C -0.398 176.052 176.300 0.251 0.000 1.108 49 D CA 0.222 54.344 54.000 0.203 0.000 0.894 49 D CB 1.271 42.321 40.800 0.416 0.000 1.203 49 D HN 0.326 nan 8.370 nan 0.000 0.430 50 T N 1.711 116.487 114.554 0.371 0.000 2.792 50 T HA 0.406 4.756 4.350 -0.000 0.000 0.280 50 T C -0.276 174.619 174.700 0.325 0.000 0.990 50 T CA -0.684 61.620 62.100 0.340 0.000 0.960 50 T CB 1.128 70.153 68.868 0.262 0.000 0.939 50 T HN 0.153 nan 8.240 nan 0.000 0.439 51 L N 4.683 126.102 121.223 0.327 0.000 2.319 51 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 51 L C -1.001 175.870 176.870 0.002 0.000 1.005 51 L CA -0.601 54.243 54.840 0.006 0.000 0.828 51 L CB 1.297 43.297 42.059 -0.098 0.000 1.227 51 L HN 0.438 nan 8.230 nan 0.000 0.415 52 V N 6.370 126.220 119.914 -0.107 0.000 2.348 52 V HA 0.347 4.467 4.120 -0.000 0.000 0.270 52 V C -0.261 175.779 176.094 -0.089 0.000 1.037 52 V CA -0.440 61.855 62.300 -0.008 0.000 0.872 52 V CB 1.091 32.968 31.823 0.090 0.000 1.002 52 V HN 0.642 nan 8.190 nan 0.000 0.464 53 L N 6.114 127.290 121.223 -0.078 0.000 2.287 53 L HA 0.545 4.885 4.340 -0.000 0.000 0.287 53 L C -0.200 176.595 176.870 -0.124 0.000 1.022 53 L CA -0.367 54.324 54.840 -0.248 0.000 0.814 53 L CB 1.212 43.104 42.059 -0.277 0.000 1.217 53 L HN 0.635 nan 8.230 nan 0.000 0.420 54 K N 4.516 124.818 120.400 -0.164 0.000 2.240 54 K HA 0.785 5.105 4.320 -0.000 0.000 0.271 54 K C -0.992 175.553 176.600 -0.091 0.000 1.018 54 K CA -0.424 55.820 56.287 -0.071 0.000 0.874 54 K CB 1.170 33.647 32.500 -0.038 0.000 1.098 54 K HN 0.788 nan 8.250 nan 0.000 0.458 55 A N 3.576 126.404 122.820 0.013 0.000 2.258 55 A HA 0.722 5.042 4.320 -0.000 0.000 0.316 55 A C -0.712 176.942 177.584 0.115 0.000 1.279 55 A CA -0.354 51.749 52.037 0.110 0.000 0.876 55 A CB 0.957 20.115 19.000 0.263 0.000 1.170 55 A HN 0.888 nan 8.150 nan 0.000 0.520 56 A N 1.982 124.867 122.820 0.108 0.000 2.973 56 A HA 1.036 5.356 4.320 -0.000 0.000 0.267 56 A C 0.698 178.349 177.584 0.112 0.000 1.210 56 A CA 0.031 52.078 52.037 0.016 0.000 0.749 56 A CB 0.166 19.134 19.000 -0.052 0.000 1.373 56 A HN 2.723 nan 8.150 nan 0.000 0.585 57 G N -0.473 108.338 108.800 0.019 0.000 2.475 57 G HA2 0.305 4.265 3.960 -0.000 0.000 0.223 57 G HA3 0.305 4.265 3.960 -0.000 0.000 0.223 57 G C -0.591 174.296 174.900 -0.021 0.000 1.201 57 G CA 0.625 45.759 45.100 0.057 0.000 0.962 57 G HN 2.487 nan 8.290 nan 0.000 0.586 58 N N -1.264 117.463 118.700 0.045 0.000 2.484 58 N HA 0.654 5.394 4.740 -0.000 0.000 0.269 58 N C -1.164 174.383 175.510 0.061 0.000 1.237 58 N CA -0.907 52.118 53.050 -0.043 0.000 0.838 58 N CB 1.605 40.068 38.487 -0.040 0.000 1.593 58 N HN 0.885 nan 8.380 nan 0.000 0.485 59 I N 0.926 121.510 120.570 0.022 0.000 2.448 59 I HA 0.295 4.465 4.170 -0.000 0.000 0.281 59 I C 0.051 176.287 176.117 0.199 0.000 1.027 59 I CA -0.844 60.559 61.300 0.171 0.000 1.111 59 I CB 1.210 39.368 38.000 0.263 0.000 1.236 59 I HN 0.642 nan 8.210 nan 0.000 0.452 60 N N 3.428 122.241 118.700 0.189 0.000 2.395 60 N HA -0.071 4.669 4.740 -0.000 0.000 0.246 60 N C 1.228 176.913 175.510 0.292 0.000 1.246 60 N CA 0.503 53.668 53.050 0.192 0.000 0.879 60 N CB 1.059 39.634 38.487 0.146 0.000 1.098 60 N HN 0.743 nan 8.380 nan 0.000 0.444 61 S N 2.352 118.234 115.700 0.303 0.000 2.428 61 S HA 0.049 4.519 4.470 -0.000 0.000 0.230 61 S C 1.493 176.232 174.600 0.231 0.000 1.014 61 S CA 0.816 59.223 58.200 0.345 0.000 0.957 61 S CB -0.254 63.152 63.200 0.343 0.000 0.784 61 S HN 0.987 nan 8.310 nan 0.000 0.499 62 G N 0.037 108.958 108.800 0.201 0.000 2.195 62 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 62 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 62 G C -0.055 174.962 174.900 0.196 0.000 0.984 62 G CA 0.154 45.339 45.100 0.141 0.000 0.633 62 G HN 0.755 nan 8.290 nan 0.000 0.525 63 Y N 2.257 122.639 120.300 0.137 0.000 2.425 63 Y HA 0.551 5.101 4.550 0.000 0.000 0.331 63 Y C 0.311 176.260 175.900 0.082 0.000 1.157 63 Y CA 0.198 58.376 58.100 0.131 0.000 1.372 63 Y CB 0.621 39.138 38.460 0.096 0.000 1.253 63 Y HN 0.316 nan 8.280 nan 0.000 0.536 64 E N 5.240 125.026 120.200 -0.690 0.000 2.293 64 E HA 0.237 4.587 4.350 -0.000 0.000 0.270 64 E C -1.284 174.738 176.600 -0.963 0.000 0.879 64 E CA -1.319 54.712 56.400 -0.614 0.000 0.756 64 E CB 1.639 31.204 29.700 -0.225 0.000 1.208 64 E HN 0.593 nan 8.360 nan 0.000 0.428 65 K N 2.164 122.209 120.400 -0.591 0.000 2.326 65 K HA 0.301 4.622 4.320 -0.000 0.000 0.275 65 K C -2.167 174.282 176.600 -0.253 0.000 1.018 65 K CA -1.254 54.806 56.287 -0.379 0.000 0.962 65 K CB -0.039 32.421 32.500 -0.066 0.000 0.953 65 K HN 0.154 nan 8.250 nan 0.000 0.475 66 P HA -0.023 nan 4.420 nan 0.000 0.274 66 P C -0.935 176.364 177.300 -0.002 0.000 1.231 66 P CA -0.370 62.668 63.100 -0.104 0.000 0.790 66 P CB 0.475 32.129 31.700 -0.077 0.000 0.951 67 N N 2.197 120.919 118.700 0.038 0.000 2.411 67 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 67 N C -1.349 174.203 175.510 0.070 0.000 1.266 67 N CA -1.097 51.984 53.050 0.052 0.000 0.889 67 N CB 0.388 38.919 38.487 0.073 0.000 1.069 67 N HN 0.241 nan 8.380 nan 0.000 0.476 68 P HA -0.067 nan 4.420 nan 0.000 0.226 68 P C -0.250 177.015 177.300 -0.059 0.000 1.153 68 P CA 1.170 64.272 63.100 0.003 0.000 0.777 68 P CB 0.147 31.822 31.700 -0.043 0.000 0.794 69 N N -0.727 117.950 118.700 -0.040 0.000 2.461 69 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 69 N C -0.184 175.498 175.510 0.287 0.000 1.134 69 N CA -0.182 52.869 53.050 0.002 0.000 0.878 69 N CB -0.266 38.225 38.487 0.007 0.000 0.972 69 N HN 0.095 nan 8.380 nan 0.000 0.456 70 D N 0.132 120.693 120.400 0.269 0.000 2.450 70 D HA -0.081 4.559 4.640 -0.000 0.000 0.247 70 D C 0.274 176.850 176.300 0.459 0.000 1.162 70 D CA 0.395 54.589 54.000 0.324 0.000 0.879 70 D CB 0.748 41.697 40.800 0.248 0.000 1.163 70 D HN 0.251 nan 8.370 nan 0.000 0.472 71 Y N 2.026 122.495 120.300 0.280 0.000 2.259 71 Y HA -0.063 4.487 4.550 -0.000 0.000 0.285 71 Y C 1.458 177.462 175.900 0.175 0.000 1.130 71 Y CA 0.542 58.736 58.100 0.156 0.000 1.144 71 Y CB 0.608 39.081 38.460 0.021 0.000 1.093 71 Y HN 0.193 nan 8.280 nan 0.000 0.507 72 D N -0.414 120.031 120.400 0.075 0.000 2.354 72 D HA 0.078 4.718 4.640 -0.000 0.000 0.209 72 D C -1.045 175.430 176.300 0.290 0.000 1.015 72 D CA 0.717 54.729 54.000 0.020 0.000 0.867 72 D CB 0.530 41.348 40.800 0.029 0.000 0.933 72 D HN 0.139 nan 8.370 nan 0.000 0.520 73 F N -0.019 120.040 119.950 0.183 0.000 2.615 73 F HA 0.462 4.989 4.527 0.001 0.000 0.312 73 F C -1.299 174.613 175.800 0.188 0.000 1.119 73 F CA -0.624 57.479 58.000 0.171 0.000 0.979 73 F CB 1.692 40.758 39.000 0.109 0.000 1.266 73 F HN -0.331 nan 8.300 nan 0.000 0.444 74 S N 4.098 119.291 115.700 -0.845 0.000 2.565 74 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 74 S C -1.937 172.379 174.600 -0.472 0.000 1.153 74 S CA -0.774 57.198 58.200 -0.380 0.000 0.835 74 S CB 1.689 64.936 63.200 0.078 0.000 1.122 74 S HN 0.925 nan 8.310 nan 0.000 0.462 75 K N 2.323 122.688 120.400 -0.059 0.000 2.512 75 K HA 0.797 5.117 4.320 -0.000 0.000 0.263 75 K C -1.466 175.099 176.600 -0.058 0.000 0.966 75 K CA -1.057 55.230 56.287 -0.000 0.000 0.851 75 K CB 1.556 34.018 32.500 -0.063 0.000 1.395 75 K HN 0.663 nan 8.250 nan 0.000 0.440 76 L N -0.571 120.589 121.223 -0.105 0.000 2.388 76 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 76 L C -1.666 175.152 176.870 -0.088 0.000 0.998 76 L CA -1.066 53.671 54.840 -0.172 0.000 0.817 76 L CB 1.630 43.467 42.059 -0.370 0.000 1.338 76 L HN 0.717 nan 8.230 nan 0.000 0.414 77 Y N 1.951 122.356 120.300 0.175 0.000 2.334 77 Y HA 0.595 5.145 4.550 -0.000 0.000 0.328 77 Y C -0.142 176.019 175.900 0.435 0.000 1.130 77 Y CA -0.059 58.210 58.100 0.281 0.000 1.163 77 Y CB 1.380 39.932 38.460 0.154 0.000 1.207 77 Y HN 0.652 nan 8.280 nan 0.000 0.471 78 W N 0.210 121.725 121.300 0.358 0.000 3.031 78 W HA 0.671 5.331 4.660 0.000 0.000 0.337 78 W C -0.665 176.000 176.519 0.243 0.000 1.187 78 W CA -2.271 55.253 57.345 0.299 0.000 1.166 78 W CB 1.431 31.030 29.460 0.233 0.000 1.437 78 W HN 0.770 nan 8.180 nan 0.000 0.551 79 G N 1.052 110.013 108.800 0.268 0.000 2.741 79 G HA2 0.408 4.368 3.960 -0.000 0.000 0.301 79 G HA3 0.408 4.368 3.960 -0.000 0.000 0.301 79 G C 0.421 175.228 174.900 -0.155 0.000 0.834 79 G CA 0.181 45.260 45.100 -0.036 0.000 1.683 79 G HN 0.784 nan 8.290 nan 0.000 0.506 80 A N 2.389 124.865 122.820 -0.573 0.000 2.195 80 A HA 0.439 4.759 4.320 -0.000 0.000 0.210 80 A C 1.068 178.489 177.584 -0.270 0.000 1.165 80 A CA 0.616 52.249 52.037 -0.673 0.000 0.806 80 A CB 0.270 18.471 19.000 -1.333 0.000 0.847 80 A HN 0.508 nan 8.150 nan 0.000 0.482 81 K N -1.035 119.143 120.400 -0.370 0.000 2.557 81 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 81 K C -2.237 174.112 176.600 -0.418 0.000 0.933 81 K CA -0.562 55.583 56.287 -0.237 0.000 0.820 81 K CB 1.149 33.572 32.500 -0.128 0.000 1.330 81 K HN 0.141 nan 8.250 nan 0.000 0.432 82 Y N 1.744 122.066 120.300 0.037 0.000 2.350 82 Y HA 0.437 4.987 4.550 0.000 0.000 0.338 82 Y C -0.098 175.841 175.900 0.066 0.000 0.961 82 Y CA -0.948 57.184 58.100 0.053 0.000 1.100 82 Y CB 1.919 40.400 38.460 0.034 0.000 1.179 82 Y HN 0.406 nan 8.280 nan 0.000 0.454 83 N N 2.250 121.072 118.700 0.203 0.000 2.342 83 N HA 0.570 5.310 4.740 -0.000 0.000 0.293 83 N C -1.472 174.125 175.510 0.146 0.000 1.026 83 N CA -0.518 52.615 53.050 0.140 0.000 0.857 83 N CB 2.723 41.265 38.487 0.092 0.000 1.256 83 N HN 0.283 nan 8.380 nan 0.000 0.484 84 V N 1.148 121.110 119.914 0.081 0.000 2.540 84 V HA 0.581 4.701 4.120 -0.000 0.000 0.302 84 V C -0.340 175.835 176.094 0.136 0.000 1.035 84 V CA -0.484 61.875 62.300 0.099 0.000 0.873 84 V CB 1.785 33.492 31.823 -0.195 0.000 0.992 84 V HN 0.682 nan 8.190 nan 0.000 0.428 85 S N 4.960 120.760 115.700 0.166 0.000 2.546 85 S HA 0.753 5.223 4.470 -0.000 0.000 0.274 85 S C -0.882 173.789 174.600 0.118 0.000 1.121 85 S CA -0.582 57.660 58.200 0.070 0.000 0.887 85 S CB 2.004 65.213 63.200 0.016 0.000 1.094 85 S HN 0.525 nan 8.310 nan 0.000 0.474 86 I N 1.923 122.540 120.570 0.077 0.000 2.466 86 I HA 0.614 4.784 4.170 -0.000 0.000 0.289 86 I C -0.433 175.717 176.117 0.055 0.000 1.026 86 I CA -0.335 61.029 61.300 0.106 0.000 1.078 86 I CB 2.021 40.121 38.000 0.165 0.000 1.249 86 I HN 0.601 nan 8.210 nan 0.000 0.429 87 S N 3.983 119.726 115.700 0.071 0.000 2.549 87 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 87 S C -0.921 173.732 174.600 0.089 0.000 1.109 87 S CA -0.318 57.916 58.200 0.057 0.000 0.905 87 S CB 2.167 65.386 63.200 0.032 0.000 1.081 87 S HN 0.592 nan 8.310 nan 0.000 0.477 88 S N 1.412 117.166 115.700 0.089 0.000 2.768 88 S HA 0.605 5.075 4.470 -0.000 0.000 0.300 88 S C -1.039 173.612 174.600 0.085 0.000 1.122 88 S CA -0.622 57.647 58.200 0.115 0.000 0.995 88 S CB 1.090 64.368 63.200 0.131 0.000 1.195 88 S HN 0.806 nan 8.310 nan 0.000 0.547 89 Q N 0.460 120.315 119.800 0.092 0.000 2.257 89 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 89 Q C 0.690 176.724 176.000 0.055 0.000 0.997 89 Q CA -0.619 55.224 55.803 0.066 0.000 0.873 89 Q CB 1.605 30.383 28.738 0.068 0.000 1.312 89 Q HN 0.641 nan 8.270 nan 0.000 0.450 90 S N 1.169 116.892 115.700 0.039 0.000 2.383 90 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 90 S C 0.791 175.408 174.600 0.029 0.000 1.030 90 S CA 1.254 59.472 58.200 0.030 0.000 1.002 90 S CB 0.012 63.224 63.200 0.021 0.000 0.829 90 S HN 0.538 nan 8.310 nan 0.000 0.467 91 N N 1.430 120.149 118.700 0.031 0.000 2.235 91 N HA 0.095 4.835 4.740 -0.000 0.000 0.231 91 N C -0.888 174.642 175.510 0.033 0.000 1.177 91 N CA 0.020 53.086 53.050 0.025 0.000 0.874 91 N CB 0.516 39.014 38.487 0.018 0.000 1.097 91 N HN 0.533 nan 8.380 nan 0.000 0.518 92 D N 0.098 120.528 120.400 0.051 0.000 2.433 92 D HA 0.100 4.740 4.640 -0.000 0.000 0.255 92 D C 0.548 176.878 176.300 0.050 0.000 1.226 92 D CA -0.438 53.604 54.000 0.070 0.000 1.015 92 D CB 0.408 41.275 40.800 0.112 0.000 1.091 92 D HN -0.066 nan 8.370 nan 0.000 0.527 93 S N -1.260 114.468 115.700 0.047 0.000 2.438 93 S HA 0.459 4.929 4.470 -0.000 0.000 0.227 93 S C -0.588 173.993 174.600 -0.031 0.000 1.265 93 S CA -0.809 57.377 58.200 -0.023 0.000 1.265 93 S CB -0.602 62.537 63.200 -0.101 0.000 0.987 93 S HN 0.326 nan 8.310 nan 0.000 0.502 94 V N 2.155 122.096 119.914 0.045 0.000 2.531 94 V HA 0.487 4.607 4.120 -0.000 0.000 0.301 94 V C -0.623 175.521 176.094 0.084 0.000 1.034 94 V CA -0.727 61.616 62.300 0.072 0.000 0.865 94 V CB 1.688 33.638 31.823 0.211 0.000 0.995 94 V HN 0.666 nan 8.190 nan 0.000 0.424 95 N N 2.176 120.921 118.700 0.076 0.000 2.272 95 N HA 0.598 5.338 4.740 -0.000 0.000 0.305 95 N C -1.002 174.590 175.510 0.136 0.000 1.103 95 N CA -0.804 52.301 53.050 0.093 0.000 0.791 95 N CB 2.603 41.130 38.487 0.067 0.000 1.356 95 N HN 0.407 nan 8.380 nan 0.000 0.486 96 V N 2.580 122.578 119.914 0.140 0.000 2.397 96 V HA 0.014 4.134 4.120 -0.000 0.000 0.262 96 V C 1.239 177.445 176.094 0.187 0.000 1.047 96 V CA -0.007 62.400 62.300 0.178 0.000 1.003 96 V CB 0.435 32.350 31.823 0.154 0.000 1.037 96 V HN 0.672 nan 8.190 nan 0.000 0.480 97 V N 0.282 120.307 119.914 0.185 0.000 3.431 97 V HA 0.451 4.571 4.120 -0.000 0.000 0.253 97 V C 0.452 176.600 176.094 0.090 0.000 1.184 97 V CA 0.591 62.974 62.300 0.138 0.000 1.104 97 V CB 0.486 32.382 31.823 0.122 0.000 0.799 97 V HN 0.731 nan 8.190 nan 0.000 0.462 98 D N -1.277 119.191 120.400 0.114 0.000 2.713 98 D HA 0.518 5.158 4.640 -0.000 0.000 0.306 98 D C -1.790 174.576 176.300 0.109 0.000 1.299 98 D CA 0.045 53.983 54.000 -0.104 0.000 0.823 98 D CB 2.671 43.433 40.800 -0.062 0.000 1.353 98 D HN 0.329 nan 8.370 nan 0.000 0.447 99 Y N -2.467 117.967 120.300 0.223 0.000 2.810 99 Y HA 0.652 5.202 4.550 0.000 0.000 0.355 99 Y C -1.895 174.225 175.900 0.368 0.000 1.211 99 Y CA -1.278 57.029 58.100 0.344 0.000 1.112 99 Y CB 0.542 39.247 38.460 0.408 0.000 1.383 99 Y HN 0.466 nan 8.280 nan 0.000 0.458 100 A N 1.784 125.017 122.820 0.689 0.000 2.517 100 A HA 0.870 5.190 4.320 -0.000 0.000 0.297 100 A C -3.291 174.548 177.584 0.426 0.000 1.050 100 A CA -1.906 50.425 52.037 0.491 0.000 0.694 100 A CB 2.085 21.223 19.000 0.230 0.000 1.277 100 A HN 0.477 nan 8.150 nan 0.000 0.400 101 P HA 0.386 nan 4.420 nan 0.000 0.277 101 P C -0.310 177.420 177.300 0.717 0.000 1.271 101 P CA -0.159 63.210 63.100 0.448 0.000 0.795 101 P CB 1.164 33.057 31.700 0.321 0.000 1.101 102 K N -0.437 120.254 120.400 0.484 0.000 2.403 102 K HA 0.173 4.493 4.320 -0.000 0.000 0.199 102 K C 0.505 177.301 176.600 0.327 0.000 1.199 102 K CA 0.279 56.852 56.287 0.478 0.000 0.924 102 K CB 0.167 32.844 32.500 0.295 0.000 1.137 102 K HN 0.420 nan 8.250 nan 0.000 0.510 103 N N 1.910 120.755 118.700 0.241 0.000 2.492 103 N HA 0.077 4.817 4.740 -0.000 0.000 0.289 103 N C -0.814 174.802 175.510 0.176 0.000 1.133 103 N CA -0.498 52.657 53.050 0.174 0.000 0.961 103 N CB 1.246 39.804 38.487 0.118 0.000 1.186 103 N HN 0.025 nan 8.380 nan 0.000 0.493 104 Q N 1.350 121.232 119.800 0.136 0.000 2.310 104 Q HA -0.099 4.241 4.340 -0.000 0.000 0.315 104 Q C -0.991 175.068 176.000 0.099 0.000 1.081 104 Q CA 0.814 56.687 55.803 0.116 0.000 0.981 104 Q CB 0.244 29.023 28.738 0.068 0.000 1.184 104 Q HN 0.606 nan 8.270 nan 0.000 0.389 105 N N 1.643 120.406 118.700 0.106 0.000 2.478 105 N HA 0.098 4.838 4.740 -0.000 0.000 0.291 105 N C -0.972 174.589 175.510 0.085 0.000 1.090 105 N CA -0.307 52.794 53.050 0.084 0.000 0.911 105 N CB 0.939 39.483 38.487 0.096 0.000 1.546 105 N HN 0.685 nan 8.380 nan 0.000 0.500 106 E N 1.805 122.041 120.200 0.060 0.000 2.548 106 E HA 0.164 4.514 4.350 -0.000 0.000 0.206 106 E C -0.608 176.051 176.600 0.098 0.000 1.005 106 E CA -0.302 56.161 56.400 0.105 0.000 0.951 106 E CB 0.473 30.241 29.700 0.113 0.000 1.035 106 E HN 0.535 nan 8.360 nan 0.000 0.470 107 E N 0.406 120.625 120.200 0.030 0.000 2.418 107 E HA -0.005 4.345 4.350 -0.000 0.000 0.261 107 E C 0.060 176.749 176.600 0.148 0.000 1.070 107 E CA -0.335 56.045 56.400 -0.033 0.000 0.931 107 E CB 0.416 30.084 29.700 -0.054 0.000 0.954 107 E HN 0.122 nan 8.360 nan 0.000 0.439 108 F N 0.643 120.605 119.950 0.019 0.000 2.202 108 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 108 F C 1.210 177.005 175.800 -0.008 0.000 1.082 108 F CA 1.233 59.248 58.000 0.026 0.000 1.313 108 F CB -0.230 38.786 39.000 0.027 0.000 1.024 108 F HN 0.383 nan 8.300 nan 0.000 0.495 109 Q N -0.413 119.459 119.800 0.120 0.000 2.330 109 Q HA 0.464 4.804 4.340 -0.000 0.000 0.269 109 Q C -1.097 174.794 176.000 -0.182 0.000 1.022 109 Q CA -0.534 55.245 55.803 -0.040 0.000 0.796 109 Q CB 2.994 31.712 28.738 -0.034 0.000 1.271 109 Q HN -0.210 nan 8.270 nan 0.000 0.450 110 V N 3.804 123.441 119.914 -0.462 0.000 2.465 110 V HA 0.298 4.418 4.120 -0.000 0.000 0.279 110 V C -0.449 175.378 176.094 -0.444 0.000 1.045 110 V CA -0.244 61.730 62.300 -0.543 0.000 0.938 110 V CB 1.383 32.608 31.823 -0.996 0.000 0.986 110 V HN 0.749 nan 8.190 nan 0.000 0.467 111 Q N 4.618 124.271 119.800 -0.245 0.000 2.285 111 Q HA 0.540 4.880 4.340 -0.000 0.000 0.269 111 Q C -1.205 174.732 176.000 -0.106 0.000 1.030 111 Q CA -0.474 55.226 55.803 -0.170 0.000 0.788 111 Q CB 2.657 31.323 28.738 -0.120 0.000 1.266 111 Q HN 0.792 nan 8.270 nan 0.000 0.438 112 N N 0.467 119.116 118.700 -0.085 0.000 2.277 112 N HA 0.490 5.230 4.740 -0.000 0.000 0.286 112 N C -1.483 174.009 175.510 -0.031 0.000 1.140 112 N CA -0.517 52.512 53.050 -0.036 0.000 0.799 112 N CB 2.448 40.936 38.487 0.001 0.000 1.596 112 N HN 0.295 nan 8.380 nan 0.000 0.473 113 T N 1.545 116.089 114.554 -0.018 0.000 2.807 113 T HA 0.411 4.761 4.350 -0.000 0.000 0.279 113 T C -0.674 174.028 174.700 0.003 0.000 0.993 113 T CA -0.436 61.651 62.100 -0.022 0.000 0.970 113 T CB 1.104 69.951 68.868 -0.034 0.000 0.950 113 T HN 0.266 nan 8.240 nan 0.000 0.441 114 L N 2.731 123.960 121.223 0.010 0.000 2.329 114 L HA 0.890 5.230 4.340 -0.000 0.000 0.279 114 L C -0.068 176.834 176.870 0.053 0.000 1.014 114 L CA -0.316 54.558 54.840 0.056 0.000 0.814 114 L CB 1.081 43.208 42.059 0.113 0.000 1.257 114 L HN 0.763 nan 8.230 nan 0.000 0.424 115 G N 2.577 111.428 108.800 0.085 0.000 2.542 115 G HA2 0.379 4.339 3.960 -0.000 0.000 0.311 115 G HA3 0.379 4.339 3.960 -0.000 0.000 0.311 115 G C -2.369 172.654 174.900 0.204 0.000 1.298 115 G CA -0.425 44.745 45.100 0.116 0.000 0.973 115 G HN 0.594 nan 8.290 nan 0.000 0.487 116 Y N 1.542 121.949 120.300 0.179 0.000 2.331 116 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 116 Y C 0.101 176.084 175.900 0.139 0.000 0.976 116 Y CA -0.506 57.701 58.100 0.179 0.000 1.137 116 Y CB 1.693 40.313 38.460 0.266 0.000 1.172 116 Y HN 0.447 nan 8.280 nan 0.000 0.478 117 T N 7.808 122.164 114.554 -0.330 0.000 2.799 117 T HA 0.151 4.501 4.350 -0.000 0.000 0.286 117 T C -0.659 173.813 174.700 -0.380 0.000 0.973 117 T CA -0.412 61.556 62.100 -0.220 0.000 1.035 117 T CB 0.162 68.935 68.868 -0.159 0.000 0.932 117 T HN 0.557 nan 8.240 nan 0.000 0.469 118 F N 3.001 122.888 119.950 -0.105 0.000 2.537 118 F HA 0.221 4.748 4.527 0.000 0.000 0.402 118 F C 1.409 177.129 175.800 -0.133 0.000 1.005 118 F CA 1.641 59.642 58.000 0.001 0.000 1.203 118 F CB -0.396 38.644 39.000 0.067 0.000 0.955 118 F HN 0.880 nan 8.300 nan 0.000 0.547 119 G N 2.677 111.072 108.800 -0.676 0.000 2.213 119 G HA2 0.038 3.998 3.960 -0.000 0.000 0.236 119 G HA3 0.038 3.998 3.960 -0.000 0.000 0.236 119 G C 1.132 175.527 174.900 -0.841 0.000 0.991 119 G CA 0.483 45.178 45.100 -0.675 0.000 0.629 119 G HN 2.260 nan 8.290 nan 0.000 0.517 120 G N -0.847 107.428 108.800 -0.875 0.000 2.175 120 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.182 120 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.182 120 G C -0.329 174.151 174.900 -0.700 0.000 1.003 120 G CA 0.527 45.001 45.100 -1.044 0.000 0.666 120 G HN 0.749 nan 8.290 nan 0.000 0.506 121 D N 0.679 120.707 120.400 -0.620 0.000 2.255 121 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 121 D C 0.581 176.716 176.300 -0.276 0.000 1.078 121 D CA 0.022 53.819 54.000 -0.339 0.000 0.896 121 D CB 1.258 41.911 40.800 -0.246 0.000 1.194 121 D HN 0.114 nan 8.370 nan 0.000 0.429 122 I N 1.308 121.809 120.570 -0.115 0.000 2.441 122 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 122 I C 0.185 176.292 176.117 -0.017 0.000 0.994 122 I CA -0.637 60.654 61.300 -0.015 0.000 1.144 122 I CB 1.465 39.499 38.000 0.058 0.000 1.314 122 I HN 0.263 nan 8.210 nan 0.000 0.445 123 S N 6.578 122.283 115.700 0.007 0.000 2.526 123 S HA 0.736 5.206 4.470 -0.000 0.000 0.293 123 S C -0.821 173.791 174.600 0.019 0.000 1.092 123 S CA -0.818 57.382 58.200 -0.001 0.000 0.980 123 S CB 2.489 65.683 63.200 -0.009 0.000 1.048 123 S HN 0.334 nan 8.310 nan 0.000 0.483 124 I N 3.160 123.736 120.570 0.010 0.000 2.389 124 I HA 0.546 4.716 4.170 -0.000 0.000 0.288 124 I C 0.252 176.379 176.117 0.015 0.000 0.999 124 I CA -0.306 61.008 61.300 0.022 0.000 1.129 124 I CB 1.162 39.176 38.000 0.024 0.000 1.288 124 I HN 0.979 nan 8.210 nan 0.000 0.444 125 S N 4.774 120.482 115.700 0.013 0.000 2.632 125 S HA 0.570 5.040 4.470 -0.000 0.000 0.289 125 S C -0.589 174.012 174.600 0.001 0.000 1.115 125 S CA -1.016 57.187 58.200 0.006 0.000 0.889 125 S CB 1.741 64.939 63.200 -0.002 0.000 1.116 125 S HN 0.577 nan 8.310 nan 0.000 0.486 126 N N 0.435 119.133 118.700 -0.003 0.000 2.508 126 N HA 0.552 5.292 4.740 -0.000 0.000 0.264 126 N C 0.347 175.842 175.510 -0.024 0.000 1.216 126 N CA 0.638 53.680 53.050 -0.013 0.000 0.943 126 N CB 0.438 38.918 38.487 -0.012 0.000 1.113 126 N HN 1.191 nan 8.380 nan 0.000 0.447 127 G N -0.099 108.679 108.800 -0.037 0.000 2.663 127 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 127 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 127 G C -0.810 174.063 174.900 -0.045 0.000 1.288 127 G CA -0.918 44.157 45.100 -0.041 0.000 0.836 127 G HN 0.350 nan 8.290 nan 0.000 0.584 137 A N 2.368 125.337 122.820 0.249 0.000 2.132 137 A HA 0.643 4.963 4.320 -0.000 0.000 0.213 137 A C 0.239 178.010 177.584 0.312 0.000 1.154 137 A CA 0.124 52.320 52.037 0.265 0.000 0.753 137 A CB -0.168 19.030 19.000 0.331 0.000 0.826 137 A HN 1.200 nan 8.150 nan 0.000 0.469 138 F N -1.405 118.642 119.950 0.162 0.000 2.628 138 F HA 0.631 5.158 4.527 -0.000 0.000 0.309 138 F C -0.910 174.954 175.800 0.106 0.000 1.108 138 F CA -0.657 57.405 58.000 0.102 0.000 0.971 138 F CB 1.493 40.538 39.000 0.074 0.000 1.279 138 F HN -0.204 nan 8.300 nan 0.000 0.441 139 S N 3.372 118.568 115.700 -0.840 0.000 2.536 139 S HA 0.597 5.067 4.470 -0.000 0.000 0.287 139 S C -1.540 172.527 174.600 -0.888 0.000 1.101 139 S CA -0.559 57.283 58.200 -0.597 0.000 0.950 139 S CB 1.938 64.954 63.200 -0.308 0.000 1.056 139 S HN 0.756 nan 8.310 nan 0.000 0.481 140 E N 0.583 120.524 120.200 -0.431 0.000 2.383 140 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 140 E C -1.336 175.201 176.600 -0.105 0.000 0.918 140 E CA -0.644 55.606 56.400 -0.249 0.000 0.764 140 E CB 1.898 31.539 29.700 -0.098 0.000 1.252 140 E HN 0.645 nan 8.360 nan 0.000 0.449 141 T N -0.037 114.466 114.554 -0.085 0.000 2.908 141 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 141 T C -0.041 174.624 174.700 -0.058 0.000 1.034 141 T CA -0.884 61.177 62.100 -0.065 0.000 1.010 141 T CB 0.787 69.611 68.868 -0.073 0.000 1.068 141 T HN 0.459 nan 8.240 nan 0.000 0.481 142 I N -0.302 120.230 120.570 -0.064 0.000 2.603 142 I HA 0.850 5.020 4.170 -0.000 0.000 0.300 142 I C -1.055 174.990 176.117 -0.119 0.000 1.017 142 I CA -0.970 60.276 61.300 -0.088 0.000 1.098 142 I CB 2.076 40.016 38.000 -0.100 0.000 1.279 142 I HN 0.649 nan 8.210 nan 0.000 0.437 143 N N 4.421 123.053 118.700 -0.113 0.000 2.572 143 N HA 0.452 5.192 4.740 -0.000 0.000 0.287 143 N C -1.912 173.547 175.510 -0.086 0.000 1.136 143 N CA -0.569 52.396 53.050 -0.142 0.000 0.900 143 N CB 1.322 39.749 38.487 -0.100 0.000 1.484 143 N HN 0.756 nan 8.380 nan 0.000 0.526 144 Y N -1.006 119.200 120.300 -0.157 0.000 2.534 144 Y HA 0.809 5.359 4.550 0.000 0.000 0.345 144 Y C -0.490 175.392 175.900 -0.030 0.000 1.031 144 Y CA -1.260 56.756 58.100 -0.141 0.000 1.022 144 Y CB 0.365 38.669 38.460 -0.260 0.000 1.292 144 Y HN 0.357 nan 8.280 nan 0.000 0.459 145 K N 2.118 122.615 120.400 0.162 0.000 2.172 145 K HA 0.571 4.891 4.320 -0.000 0.000 0.276 145 K C -0.400 176.339 176.600 0.232 0.000 1.013 145 K CA -0.307 56.054 56.287 0.124 0.000 0.913 145 K CB 0.770 33.304 32.500 0.055 0.000 1.055 145 K HN 0.911 nan 8.250 nan 0.000 0.461 146 Q N 0.313 120.224 119.800 0.186 0.000 2.275 146 Q HA 0.159 4.499 4.340 -0.000 0.000 0.314 146 Q C -0.359 175.738 176.000 0.162 0.000 0.851 146 Q CA -0.470 55.429 55.803 0.160 0.000 1.083 146 Q CB 0.096 29.012 28.738 0.297 0.000 1.341 146 Q HN 0.773 nan 8.270 nan 0.000 0.402 147 E N 1.071 121.277 120.200 0.009 0.000 2.480 147 E HA 0.012 4.362 4.350 -0.000 0.000 0.258 147 E C -0.285 176.333 176.600 0.030 0.000 0.984 147 E CA 1.152 57.408 56.400 -0.240 0.000 0.930 147 E CB 0.245 29.574 29.700 -0.619 0.000 0.936 147 E HN 0.531 nan 8.360 nan 0.000 0.466 148 S N 1.171 116.957 115.700 0.143 0.000 2.857 148 S HA -0.223 4.247 4.470 -0.000 0.000 0.268 148 S C -0.549 174.301 174.600 0.418 0.000 1.297 148 S CA 1.105 59.485 58.200 0.301 0.000 1.280 148 S CB -1.719 61.605 63.200 0.206 0.000 1.562 148 S HN 0.585 nan 8.310 nan 0.000 0.661 149 Y N 0.774 121.207 120.300 0.221 0.000 2.567 149 Y HA 0.783 5.333 4.550 -0.000 0.000 0.333 149 Y C 0.455 176.484 175.900 0.214 0.000 1.106 149 Y CA -1.382 56.850 58.100 0.219 0.000 1.157 149 Y CB 0.943 39.488 38.460 0.141 0.000 1.277 149 Y HN 0.178 nan 8.280 nan 0.000 0.490 150 R N 0.061 120.725 120.500 0.273 0.000 2.621 150 R HA 0.576 4.916 4.340 -0.000 0.000 0.292 150 R C -1.379 175.031 176.300 0.183 0.000 0.969 150 R CA -0.464 55.718 56.100 0.136 0.000 0.887 150 R CB 1.338 31.540 30.300 -0.164 0.000 1.180 150 R HN 0.720 nan 8.270 nan 0.000 0.450 151 T N 2.714 117.404 114.554 0.227 0.000 2.799 151 T HA 0.349 4.699 4.350 -0.000 0.000 0.286 151 T C -0.736 174.120 174.700 0.260 0.000 0.973 151 T CA -0.085 62.203 62.100 0.312 0.000 1.035 151 T CB 1.442 70.579 68.868 0.447 0.000 0.932 151 T HN 0.497 nan 8.240 nan 0.000 0.469 152 T N 3.611 118.318 114.554 0.256 0.000 2.881 152 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 152 T C -0.493 174.322 174.700 0.191 0.000 1.000 152 T CA -0.680 61.533 62.100 0.188 0.000 0.978 152 T CB 1.423 70.348 68.868 0.096 0.000 0.997 152 T HN 0.391 nan 8.240 nan 0.000 0.443 153 L N 3.407 124.718 121.223 0.147 0.000 2.455 153 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 153 L C 0.758 177.547 176.870 -0.136 0.000 1.174 153 L CA 0.325 55.129 54.840 -0.059 0.000 0.869 153 L CB 0.782 42.820 42.059 -0.035 0.000 1.130 153 L HN 0.705 nan 8.230 nan 0.000 0.474 154 S N 3.661 119.203 115.700 -0.264 0.000 2.552 154 S HA 0.188 4.658 4.470 -0.000 0.000 0.289 154 S C 1.613 176.122 174.600 -0.152 0.000 1.304 154 S CA 0.332 58.420 58.200 -0.186 0.000 1.063 154 S CB 0.713 63.773 63.200 -0.234 0.000 0.848 154 S HN 0.883 nan 8.310 nan 0.000 0.499 155 R N 2.668 123.118 120.500 -0.085 0.000 2.237 155 R HA -0.034 4.306 4.340 -0.000 0.000 0.219 155 R C 1.902 178.161 176.300 -0.068 0.000 1.080 155 R CA 1.781 57.846 56.100 -0.058 0.000 0.995 155 R CB -1.889 28.393 30.300 -0.029 0.000 0.875 155 R HN 0.849 nan 8.270 nan 0.000 0.462 156 C N 0.683 119.930 119.300 -0.090 0.000 2.625 156 C HA 0.231 4.691 4.460 -0.000 0.000 0.285 156 C C 0.573 175.491 174.990 -0.121 0.000 1.279 156 C CA -0.639 58.327 59.018 -0.086 0.000 1.698 156 C CB -1.183 26.514 27.740 -0.071 0.000 1.821 156 C HN 0.549 nan 8.230 nan 0.000 0.600 157 T N 4.223 118.669 114.554 -0.180 0.000 2.934 157 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 157 T C 0.476 175.106 174.700 -0.117 0.000 1.042 157 T CA 0.791 62.751 62.100 -0.233 0.000 1.145 157 T CB 0.145 68.784 68.868 -0.383 0.000 0.982 157 T HN 0.808 nan 8.240 nan 0.000 0.544 158 N N 0.141 118.791 118.700 -0.084 0.000 3.588 158 N HA 0.131 4.871 4.740 -0.000 0.000 0.340 158 N C 0.936 176.456 175.510 0.016 0.000 1.609 158 N CA -0.590 52.451 53.050 -0.015 0.000 0.811 158 N CB 0.014 38.492 38.487 -0.016 0.000 2.184 158 N HN 0.427 nan 8.380 nan 0.000 0.577 159 Y N -0.666 119.653 120.300 0.032 0.000 2.544 159 Y HA 0.237 4.787 4.550 -0.000 0.000 0.286 159 Y C 1.782 177.714 175.900 0.053 0.000 1.141 159 Y CA 0.811 58.943 58.100 0.054 0.000 1.299 159 Y CB -0.361 38.127 38.460 0.047 0.000 1.030 159 Y HN 0.348 nan 8.280 nan 0.000 0.543 160 K N -0.203 120.216 120.400 0.033 0.000 2.358 160 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 160 K C -0.896 175.718 176.600 0.024 0.000 1.030 160 K CA 0.322 56.633 56.287 0.040 0.000 1.097 160 K CB 0.376 32.896 32.500 0.033 0.000 0.862 160 K HN 0.606 nan 8.250 nan 0.000 0.534 161 N N -0.189 118.503 118.700 -0.013 0.000 2.493 161 N HA 0.155 4.895 4.740 -0.000 0.000 0.279 161 N C -2.094 173.315 175.510 -0.169 0.000 1.082 161 N CA -0.490 52.522 53.050 -0.063 0.000 0.963 161 N CB 1.943 40.389 38.487 -0.068 0.000 1.627 161 N HN -0.204 nan 8.380 nan 0.000 0.499 162 V N 2.122 121.891 119.914 -0.242 0.000 2.680 162 V HA 1.004 5.124 4.120 -0.000 0.000 0.309 162 V C -0.144 175.549 176.094 -0.669 0.000 1.052 162 V CA -0.031 61.927 62.300 -0.569 0.000 0.908 162 V CB 1.401 32.753 31.823 -0.786 0.000 1.001 162 V HN 0.803 nan 8.190 nan 0.000 0.431 163 G N 4.865 113.134 108.800 -0.885 0.000 2.619 163 G HA2 0.679 4.639 3.960 -0.000 0.000 0.296 163 G HA3 0.679 4.639 3.960 -0.000 0.000 0.296 163 G C -1.825 172.572 174.900 -0.839 0.000 1.334 163 G CA -0.572 44.141 45.100 -0.645 0.000 0.934 163 G HN 0.684 nan 8.290 nan 0.000 0.476 164 W N 0.148 121.290 121.300 -0.263 0.000 3.022 164 W HA 0.579 5.239 4.660 0.000 0.000 0.335 164 W C -0.086 176.365 176.519 -0.113 0.000 1.133 164 W CA -1.206 56.020 57.345 -0.200 0.000 1.219 164 W CB 2.710 31.949 29.460 -0.367 0.000 1.409 164 W HN 0.858 nan 8.180 nan 0.000 0.507 165 G N 1.185 110.101 108.800 0.193 0.000 2.368 165 G HA2 0.527 4.487 3.960 -0.000 0.000 0.320 165 G HA3 0.527 4.487 3.960 -0.000 0.000 0.320 165 G C -1.428 173.600 174.900 0.213 0.000 1.158 165 G CA -0.414 44.782 45.100 0.159 0.000 0.912 165 G HN 0.178 nan 8.290 nan 0.000 0.456 166 V N 2.786 122.823 119.914 0.205 0.000 2.293 166 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 166 V C -0.014 176.260 176.094 0.300 0.000 1.021 166 V CA -0.550 61.867 62.300 0.195 0.000 0.815 166 V CB 0.914 32.675 31.823 -0.104 0.000 1.025 166 V HN 0.843 nan 8.190 nan 0.000 0.448 167 E N 3.289 123.651 120.200 0.270 0.000 2.266 167 E HA 0.728 5.078 4.350 -0.000 0.000 0.268 167 E C -0.094 176.375 176.600 -0.219 0.000 0.879 167 E CA -0.928 55.532 56.400 0.101 0.000 0.762 167 E CB 2.054 31.781 29.700 0.045 0.000 1.199 167 E HN 0.763 nan 8.360 nan 0.000 0.422 168 A N 4.005 126.460 122.820 -0.608 0.000 2.561 168 A HA -0.056 4.264 4.320 -0.000 0.000 0.251 168 A C 0.143 177.631 177.584 -0.160 0.000 1.062 168 A CA 0.751 52.339 52.037 -0.748 0.000 0.761 168 A CB -0.140 18.745 19.000 -0.192 0.000 0.986 168 A HN 0.891 nan 8.150 nan 0.000 0.510 169 H N 2.016 120.960 119.070 -0.209 0.000 2.143 169 H HA 0.288 4.844 4.556 -0.000 0.000 0.238 169 H C -0.291 175.040 175.328 0.004 0.000 0.914 169 H CA 0.318 56.343 56.048 -0.039 0.000 1.154 169 H CB 0.552 30.333 29.762 0.032 0.000 1.359 169 H HN 0.621 nan 8.280 nan 0.000 0.493 170 K N 1.945 122.288 120.400 -0.096 0.000 2.616 170 K HA 0.384 4.704 4.320 -0.000 0.000 0.241 170 K C -1.277 175.308 176.600 -0.025 0.000 0.961 170 K CA -0.193 56.008 56.287 -0.144 0.000 0.942 170 K CB 2.455 34.847 32.500 -0.181 0.000 1.153 170 K HN 0.173 nan 8.250 nan 0.000 0.452 171 I N 3.855 124.403 120.570 -0.037 0.000 2.354 171 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 171 I C -0.241 175.880 176.117 0.008 0.000 0.989 171 I CA -0.883 60.417 61.300 0.000 0.000 1.188 171 I CB 1.277 39.247 38.000 -0.050 0.000 1.342 171 I HN 0.384 nan 8.210 nan 0.000 0.457 172 M N 5.510 125.124 119.600 0.023 0.000 2.209 172 M HA 0.272 4.752 4.480 -0.000 0.000 0.355 172 M C -0.375 175.977 176.300 0.088 0.000 1.171 172 M CA -0.361 54.953 55.300 0.023 0.000 1.069 172 M CB 0.925 33.524 32.600 -0.001 0.000 1.622 172 M HN 0.405 nan 8.290 nan 0.000 0.459 173 N N 4.591 123.398 118.700 0.179 0.000 2.524 173 N HA 0.288 5.028 4.740 -0.000 0.000 0.261 173 N C -0.047 175.591 175.510 0.213 0.000 0.998 173 N CA 0.087 53.261 53.050 0.207 0.000 0.915 173 N CB 0.576 39.230 38.487 0.279 0.000 1.187 173 N HN 0.658 nan 8.380 nan 0.000 0.507 174 N N 2.179 120.940 118.700 0.101 0.000 1.194 174 N HA -0.264 4.476 4.740 -0.000 0.000 0.131 174 N C 0.814 176.273 175.510 -0.084 0.000 0.688 174 N CA 2.125 55.191 53.050 0.027 0.000 0.927 174 N CB -1.209 37.322 38.487 0.073 0.000 1.224 174 N HN 0.608 nan 8.380 nan 0.000 0.529 175 G N -0.660 107.967 108.800 -0.289 0.000 3.141 175 G HA2 0.273 4.233 3.960 -0.000 0.000 0.218 175 G HA3 0.273 4.233 3.960 -0.000 0.000 0.218 175 G C -0.268 174.264 174.900 -0.614 0.000 1.170 175 G CA -0.278 44.549 45.100 -0.455 0.000 0.769 175 G HN 0.387 nan 8.290 nan 0.000 0.546 176 W N -0.118 121.175 121.300 -0.011 0.000 2.365 176 W HA 0.569 5.229 4.660 0.000 0.000 0.316 176 W C 0.758 177.180 176.519 -0.162 0.000 1.164 176 W CA 0.583 57.913 57.345 -0.025 0.000 1.204 176 W CB 1.612 31.126 29.460 0.090 0.000 1.213 176 W HN 0.368 nan 8.180 nan 0.000 0.539 177 G N 2.298 111.024 108.800 -0.123 0.000 2.260 177 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.250 177 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.250 177 G C -2.889 171.793 174.900 -0.364 0.000 1.340 177 G CA -1.236 43.434 45.100 -0.717 0.000 1.056 177 G HN 0.338 nan 8.290 nan 0.000 0.471 178 P HA 0.524 nan 4.420 nan 0.000 0.275 178 P C -1.279 175.717 177.300 -0.507 0.000 1.228 178 P CA 0.027 62.920 63.100 -0.344 0.000 0.786 178 P CB 0.588 32.169 31.700 -0.199 0.000 0.927 179 Y N 0.026 120.281 120.300 -0.076 0.000 2.453 179 Y HA 0.642 5.192 4.550 0.000 0.000 0.326 179 Y C 1.367 177.200 175.900 -0.111 0.000 1.186 179 Y CA -0.176 57.864 58.100 -0.101 0.000 1.200 179 Y CB 1.875 40.230 38.460 -0.176 0.000 1.247 179 Y HN 0.570 nan 8.280 nan 0.000 0.482 180 G N 0.143 109.011 108.800 0.112 0.000 3.086 180 G HA2 0.310 4.270 3.960 -0.000 0.000 0.282 180 G HA3 0.310 4.270 3.960 -0.000 0.000 0.282 180 G C -0.029 174.957 174.900 0.144 0.000 1.343 180 G CA -0.927 44.224 45.100 0.085 0.000 0.895 180 G HN 0.547 nan 8.290 nan 0.000 0.557 181 R N -0.364 120.248 120.500 0.187 0.000 2.148 181 R HA -0.005 4.335 4.340 -0.000 0.000 0.227 181 R C 0.226 176.631 176.300 0.175 0.000 1.103 181 R CA 1.108 57.352 56.100 0.239 0.000 0.983 181 R CB 0.190 30.587 30.300 0.162 0.000 0.874 181 R HN 0.367 nan 8.270 nan 0.000 0.451 182 D N 0.207 120.688 120.400 0.136 0.000 2.462 182 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 182 D C -0.346 176.046 176.300 0.153 0.000 1.173 182 D CA 0.095 54.166 54.000 0.119 0.000 0.831 182 D CB 0.604 41.456 40.800 0.087 0.000 1.001 182 D HN -0.099 nan 8.370 nan 0.000 0.499 183 S N 0.699 116.504 115.700 0.174 0.000 2.552 183 S HA 0.150 4.620 4.470 -0.000 0.000 0.289 183 S C -0.279 174.494 174.600 0.288 0.000 1.304 183 S CA 0.158 58.489 58.200 0.219 0.000 1.063 183 S CB 0.447 63.804 63.200 0.260 0.000 0.848 183 S HN 0.192 nan 8.310 nan 0.000 0.499 184 F N 3.641 123.646 119.950 0.092 0.000 2.653 184 F HA 0.265 4.793 4.527 0.000 0.000 0.327 184 F C -0.596 175.264 175.800 0.100 0.000 1.195 184 F CA -0.614 57.431 58.000 0.076 0.000 0.993 184 F CB 1.050 40.069 39.000 0.032 0.000 1.259 184 F HN 0.620 nan 8.300 nan 0.000 0.478 185 H N 7.739 126.469 119.070 -0.567 0.000 2.467 185 H HA 0.387 4.943 4.556 -0.000 0.000 0.326 185 H C -2.022 172.698 175.328 -1.013 0.000 1.094 185 H CA -2.177 53.574 56.048 -0.496 0.000 1.253 185 H CB 2.383 32.011 29.762 -0.222 0.000 1.439 185 H HN 0.359 nan 8.280 nan 0.000 0.479 186 P HA -0.115 nan 4.420 nan 0.000 0.218 186 P C 0.939 178.052 177.300 -0.313 0.000 1.146 186 P CA 1.273 64.111 63.100 -0.436 0.000 0.813 186 P CB 0.444 31.997 31.700 -0.245 0.000 0.778 187 T N -2.102 112.361 114.554 -0.151 0.000 2.980 187 T HA 0.035 4.385 4.350 -0.000 0.000 0.239 187 T C 1.538 175.894 174.700 -0.573 0.000 1.011 187 T CA 0.811 62.628 62.100 -0.472 0.000 1.171 187 T CB -0.809 67.490 68.868 -0.949 0.000 0.873 187 T HN 0.069 nan 8.240 nan 0.000 0.431 188 Y N 1.637 121.795 120.300 -0.237 0.000 2.546 188 Y HA 0.329 4.879 4.550 0.000 0.000 0.287 188 Y C 1.967 177.766 175.900 -0.169 0.000 1.158 188 Y CA 0.020 57.970 58.100 -0.251 0.000 1.307 188 Y CB -0.448 37.743 38.460 -0.448 0.000 1.036 188 Y HN 0.462 nan 8.280 nan 0.000 0.532 189 G N 1.029 109.691 108.800 -0.231 0.000 2.531 189 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.274 189 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.274 189 G C -0.329 174.523 174.900 -0.081 0.000 1.159 189 G CA 0.018 44.979 45.100 -0.232 0.000 0.969 189 G HN 0.348 nan 8.290 nan 0.000 0.554 190 N N 1.944 120.669 118.700 0.042 0.000 2.426 190 N HA 0.386 5.126 4.740 -0.000 0.000 0.257 190 N C 0.771 176.276 175.510 -0.009 0.000 1.002 190 N CA 0.141 53.223 53.050 0.055 0.000 0.942 190 N CB 1.240 39.818 38.487 0.152 0.000 1.112 190 N HN 0.625 nan 8.380 nan 0.000 0.499 191 E N 2.850 122.866 120.200 -0.307 0.000 2.479 191 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 191 E C 1.311 177.420 176.600 -0.817 0.000 1.049 191 E CA -0.353 55.733 56.400 -0.523 0.000 0.870 191 E CB 0.313 29.600 29.700 -0.688 0.000 0.944 191 E HN 0.422 nan 8.360 nan 0.000 0.492 192 L N 0.245 120.949 121.223 -0.865 0.000 2.064 192 L HA -0.270 4.070 4.340 -0.000 0.000 0.234 192 L C 1.108 177.349 176.870 -1.048 0.000 1.103 192 L CA 2.053 56.237 54.840 -1.093 0.000 0.824 192 L CB -0.517 40.680 42.059 -1.437 0.000 0.919 192 L HN 0.235 nan 8.230 nan 0.000 0.447 193 F N -1.805 117.713 119.950 -0.721 0.000 2.764 193 F HA 0.262 4.788 4.527 -0.000 0.000 0.310 193 F C 0.218 175.977 175.800 -0.068 0.000 1.124 193 F CA -1.050 56.675 58.000 -0.458 0.000 1.252 193 F CB 0.377 39.002 39.000 -0.625 0.000 1.010 193 F HN -0.054 nan 8.300 nan 0.000 0.518 194 L N 0.910 122.153 121.223 0.033 0.000 2.281 194 L HA 0.549 4.889 4.340 -0.000 0.000 0.285 194 L C 0.954 177.774 176.870 -0.083 0.000 1.074 194 L CA 0.019 54.850 54.840 -0.016 0.000 0.817 194 L CB 0.814 42.845 42.059 -0.046 0.000 1.168 194 L HN 0.166 nan 8.230 nan 0.000 0.434 195 A N 4.175 126.920 122.820 -0.125 0.000 1.825 195 A HA 0.356 4.676 4.320 -0.000 0.000 0.214 195 A C 0.960 178.472 177.584 -0.119 0.000 1.206 195 A CA 1.098 53.071 52.037 -0.106 0.000 0.609 195 A CB -1.017 17.904 19.000 -0.132 0.000 0.851 195 A HN 0.843 nan 8.150 nan 0.000 0.445 196 G N -0.927 107.775 108.800 -0.164 0.000 2.687 196 G HA2 0.532 4.492 3.960 -0.000 0.000 0.301 196 G HA3 0.532 4.492 3.960 -0.000 0.000 0.301 196 G C -0.394 174.491 174.900 -0.026 0.000 1.416 196 G CA -0.799 44.236 45.100 -0.109 0.000 1.005 196 G HN 0.465 nan 8.290 nan 0.000 0.509 202 Y N 0.746 121.058 120.300 0.020 0.000 2.309 202 Y HA 0.403 4.953 4.550 -0.000 0.000 0.327 202 Y C 1.805 177.625 175.900 -0.134 0.000 1.172 202 Y CA 0.315 58.460 58.100 0.075 0.000 1.280 202 Y CB 1.274 39.816 38.460 0.137 0.000 1.234 202 Y HN 0.910 nan 8.280 nan 0.000 0.512 203 A N 2.908 125.755 122.820 0.044 0.000 1.929 203 A HA -0.321 3.999 4.320 -0.000 0.000 0.221 203 A C 2.356 179.803 177.584 -0.228 0.000 1.211 203 A CA 2.426 54.327 52.037 -0.228 0.000 0.657 203 A CB -1.574 17.506 19.000 0.133 0.000 0.827 203 A HN 1.103 nan 8.150 nan 0.000 0.462 204 G N -1.846 107.000 108.800 0.077 0.000 2.501 204 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.220 204 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.220 204 G C 1.282 176.272 174.900 0.150 0.000 1.114 204 G CA 1.022 46.238 45.100 0.193 0.000 0.757 204 G HN 0.700 nan 8.290 nan 0.000 0.559 205 Q N -0.611 119.201 119.800 0.020 0.000 2.155 205 Q HA 0.222 4.562 4.340 -0.000 0.000 0.220 205 Q C 0.815 176.735 176.000 -0.133 0.000 0.819 205 Q CA -0.311 55.488 55.803 -0.008 0.000 1.032 205 Q CB 0.532 29.271 28.738 0.002 0.000 1.151 205 Q HN 0.193 nan 8.270 nan 0.000 0.487 206 N N -0.125 118.372 118.700 -0.338 0.000 2.234 206 N HA 0.140 4.880 4.740 -0.000 0.000 0.227 206 N C -0.964 174.262 175.510 -0.474 0.000 1.151 206 N CA -0.013 52.723 53.050 -0.524 0.000 0.865 206 N CB 0.555 38.432 38.487 -1.017 0.000 1.066 206 N HN 0.086 nan 8.380 nan 0.000 0.515 207 F N 1.577 121.452 119.950 -0.125 0.000 2.389 207 F HA 0.340 4.867 4.527 -0.000 0.000 0.337 207 F C 1.576 177.333 175.800 -0.072 0.000 1.112 207 F CA -1.075 56.895 58.000 -0.049 0.000 1.192 207 F CB 0.614 39.607 39.000 -0.011 0.000 1.185 207 F HN -0.074 nan 8.300 nan 0.000 0.552 208 I N 1.139 121.783 120.570 0.123 0.000 3.094 208 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 208 I C 0.385 176.478 176.117 -0.040 0.000 1.250 208 I CA -0.891 60.420 61.300 0.018 0.000 1.401 208 I CB 0.154 38.162 38.000 0.013 0.000 1.343 208 I HN 0.655 nan 8.210 nan 0.000 0.599 209 A N 4.438 127.189 122.820 -0.117 0.000 2.540 209 A HA 0.034 4.354 4.320 -0.000 0.000 0.239 209 A C 1.182 178.605 177.584 -0.268 0.000 1.061 209 A CA 0.028 51.956 52.037 -0.181 0.000 0.758 209 A CB 0.155 18.969 19.000 -0.310 0.000 0.991 209 A HN 0.966 nan 8.150 nan 0.000 0.502 210 Q N 0.965 120.665 119.800 -0.167 0.000 2.096 210 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 210 Q C 1.706 177.575 176.000 -0.219 0.000 0.993 210 Q CA 2.103 57.780 55.803 -0.210 0.000 0.862 210 Q CB -0.395 28.280 28.738 -0.105 0.000 0.915 210 Q HN 1.064 nan 8.270 nan 0.000 0.416 211 H N -0.263 118.756 119.070 -0.085 0.000 2.543 211 H HA -0.067 4.489 4.556 0.000 0.000 0.286 211 H C 1.013 176.303 175.328 -0.064 0.000 1.037 211 H CA 1.079 57.085 56.048 -0.071 0.000 1.250 211 H CB 0.037 29.772 29.762 -0.045 0.000 1.373 211 H HN 0.383 nan 8.280 nan 0.000 0.580 212 Q N 0.312 119.818 119.800 -0.490 0.000 2.392 212 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 212 Q C 0.341 176.262 176.000 -0.131 0.000 0.917 212 Q CA -0.234 55.412 55.803 -0.261 0.000 0.939 212 Q CB 0.521 29.101 28.738 -0.263 0.000 1.063 212 Q HN 0.431 nan 8.270 nan 0.000 0.516 213 M N 1.573 121.064 119.600 -0.182 0.000 2.243 213 M HA 0.193 4.673 4.480 -0.000 0.000 0.341 213 M C -2.192 174.064 176.300 -0.074 0.000 1.130 213 M CA -1.863 53.341 55.300 -0.161 0.000 1.162 213 M CB 0.200 32.516 32.600 -0.473 0.000 1.497 213 M HN -0.237 nan 8.290 nan 0.000 0.456 214 P HA -0.050 nan 4.420 nan 0.000 0.265 214 P C 0.477 177.777 177.300 -0.000 0.000 1.193 214 P CA -0.266 62.874 63.100 0.066 0.000 0.765 214 P CB 0.417 32.287 31.700 0.283 0.000 0.823 215 L N 3.909 125.107 121.223 -0.042 0.000 2.089 215 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 215 L C 1.871 178.712 176.870 -0.047 0.000 1.079 215 L CA 1.818 56.623 54.840 -0.057 0.000 0.758 215 L CB -1.256 40.771 42.059 -0.055 0.000 0.891 215 L HN 0.456 nan 8.230 nan 0.000 0.433 216 L N -1.158 119.996 121.223 -0.114 0.000 2.362 216 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 216 L C 2.228 179.193 176.870 0.158 0.000 1.134 216 L CA 1.199 55.948 54.840 -0.151 0.000 0.807 216 L CB -0.718 40.880 42.059 -0.768 0.000 0.927 216 L HN 0.416 nan 8.230 nan 0.000 0.447 217 S N -0.031 115.815 115.700 0.244 0.000 2.478 217 S HA -0.050 4.420 4.470 -0.000 0.000 0.222 217 S C 1.773 176.478 174.600 0.175 0.000 1.008 217 S CA 0.030 58.499 58.200 0.449 0.000 0.928 217 S CB -0.006 63.613 63.200 0.698 0.000 0.781 217 S HN 0.585 nan 8.310 nan 0.000 0.518 218 R N 0.276 120.726 120.500 -0.083 0.000 2.394 218 R HA 0.434 4.774 4.340 -0.000 0.000 0.220 218 R C 0.941 177.215 176.300 -0.044 0.000 0.887 218 R CA 0.304 56.181 56.100 -0.373 0.000 1.034 218 R CB 0.082 29.894 30.300 -0.814 0.000 1.179 218 R HN 0.245 nan 8.270 nan 0.000 0.561 219 S N 0.263 115.979 115.700 0.026 0.000 3.853 219 S HA 0.295 4.765 4.470 -0.000 0.000 0.186 219 S C -0.346 174.319 174.600 0.109 0.000 0.956 219 S CA -0.543 57.696 58.200 0.066 0.000 1.468 219 S CB 0.128 63.338 63.200 0.017 0.000 0.854 219 S HN 0.235 nan 8.310 nan 0.000 0.807 220 N N -0.442 118.295 118.700 0.062 0.000 2.265 220 N HA 0.494 5.234 4.740 -0.000 0.000 0.300 220 N C -1.822 173.671 175.510 -0.029 0.000 1.148 220 N CA -0.476 52.601 53.050 0.045 0.000 0.772 220 N CB 2.058 40.548 38.487 0.005 0.000 1.434 220 N HN 0.356 nan 8.380 nan 0.000 0.481 221 F N 1.325 121.029 119.950 -0.411 0.000 2.404 221 F HA 0.383 4.910 4.527 -0.000 0.000 0.339 221 F C -0.352 175.223 175.800 -0.375 0.000 1.105 221 F CA -0.861 56.766 58.000 -0.622 0.000 1.087 221 F CB 0.774 38.922 39.000 -1.420 0.000 1.143 221 F HN 0.357 nan 8.300 nan 0.000 0.491 222 N N 8.052 126.394 118.700 -0.596 0.000 2.801 222 N HA 0.239 4.979 4.740 -0.000 0.000 0.235 222 N C -2.701 172.105 175.510 -1.172 0.000 1.069 222 N CA -1.284 51.365 53.050 -0.668 0.000 0.946 222 N CB 0.764 39.060 38.487 -0.319 0.000 1.212 222 N HN 0.369 nan 8.380 nan 0.000 0.509 223 P HA 0.151 nan 4.420 nan 0.000 0.272 223 P C -0.630 176.143 177.300 -0.878 0.000 1.223 223 P CA 0.067 62.187 63.100 -1.632 0.000 0.784 223 P CB 1.477 32.596 31.700 -0.968 0.000 0.923 224 E N 1.628 121.229 120.200 -0.999 0.000 2.265 224 E HA 0.471 4.821 4.350 -0.000 0.000 0.262 224 E C -1.217 174.904 176.600 -0.799 0.000 0.889 224 E CA -0.285 55.797 56.400 -0.530 0.000 0.789 224 E CB 1.240 30.802 29.700 -0.231 0.000 1.221 224 E HN 0.370 nan 8.360 nan 0.000 0.414 225 F N 1.775 121.549 119.950 -0.292 0.000 2.588 225 F HA 0.482 5.009 4.527 0.000 0.000 0.310 225 F C -0.462 175.217 175.800 -0.201 0.000 1.082 225 F CA -0.865 56.859 58.000 -0.460 0.000 0.929 225 F CB 1.610 40.052 39.000 -0.930 0.000 1.254 225 F HN 0.162 nan 8.300 nan 0.000 0.455 226 L N 2.192 123.490 121.223 0.125 0.000 2.346 226 L HA 0.773 5.113 4.340 -0.000 0.000 0.274 226 L C -0.528 176.586 176.870 0.406 0.000 1.007 226 L CA -0.573 54.397 54.840 0.215 0.000 0.818 226 L CB 2.234 44.411 42.059 0.197 0.000 1.284 226 L HN 0.766 nan 8.230 nan 0.000 0.424 227 S N 1.207 117.104 115.700 0.329 0.000 2.595 227 S HA 0.777 5.247 4.470 -0.000 0.000 0.281 227 S C -1.026 173.730 174.600 0.259 0.000 1.117 227 S CA -0.797 57.632 58.200 0.383 0.000 0.873 227 S CB 2.195 65.627 63.200 0.387 0.000 1.108 227 S HN 0.182 nan 8.310 nan 0.000 0.477 228 V N 2.162 122.238 119.914 0.271 0.000 2.378 228 V HA 0.475 4.595 4.120 -0.000 0.000 0.288 228 V C -1.076 175.160 176.094 0.237 0.000 1.016 228 V CA -0.518 61.918 62.300 0.228 0.000 0.840 228 V CB 0.781 32.734 31.823 0.216 0.000 0.994 228 V HN 0.794 nan 8.190 nan 0.000 0.431 229 L N 3.841 125.218 121.223 0.257 0.000 2.282 229 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 229 L C 0.389 177.442 176.870 0.306 0.000 1.033 229 L CA 0.338 55.362 54.840 0.307 0.000 0.807 229 L CB 1.844 44.150 42.059 0.410 0.000 1.209 229 L HN 0.608 nan 8.230 nan 0.000 0.423 230 S N 2.204 118.011 115.700 0.179 0.000 2.437 230 S HA 0.385 4.855 4.470 -0.000 0.000 0.305 230 S C -1.038 173.492 174.600 -0.118 0.000 1.109 230 S CA -0.480 57.763 58.200 0.072 0.000 1.099 230 S CB 0.265 63.520 63.200 0.091 0.000 1.004 230 S HN 0.656 nan 8.310 nan 0.000 0.475 231 H N 5.106 123.869 119.070 -0.511 0.000 2.589 231 H HA 0.399 4.955 4.556 -0.000 0.000 0.335 231 H C -0.324 174.704 175.328 -0.500 0.000 1.019 231 H CA -0.925 54.644 56.048 -0.797 0.000 1.213 231 H CB 0.781 29.318 29.762 -2.042 0.000 1.472 231 H HN 0.693 nan 8.280 nan 0.000 0.508 232 R N 3.809 123.868 120.500 -0.735 0.000 2.442 232 R HA 0.065 4.405 4.340 -0.000 0.000 0.291 232 R C 0.400 176.243 176.300 -0.762 0.000 1.069 232 R CA -0.324 55.419 56.100 -0.595 0.000 1.022 232 R CB 0.873 30.961 30.300 -0.353 0.000 0.976 232 R HN 0.682 nan 8.270 nan 0.000 0.443 233 Q N 0.992 120.513 119.800 -0.465 0.000 2.515 233 Q HA -0.088 4.252 4.340 -0.000 0.000 0.212 233 Q C -0.346 175.524 176.000 -0.216 0.000 0.970 233 Q CA 0.778 56.395 55.803 -0.310 0.000 0.941 233 Q CB -0.016 28.624 28.738 -0.164 0.000 0.998 233 Q HN 0.708 nan 8.270 nan 0.000 0.518 234 D N -1.160 119.105 120.400 -0.226 0.000 2.466 234 D HA 0.422 5.062 4.640 -0.000 0.000 0.262 234 D C 0.958 177.169 176.300 -0.148 0.000 1.177 234 D CA 0.135 54.048 54.000 -0.146 0.000 1.035 234 D CB 0.200 40.931 40.800 -0.116 0.000 1.105 234 D HN 0.042 nan 8.370 nan 0.000 0.551 235 G N -0.606 108.143 108.800 -0.085 0.000 2.564 235 G HA2 0.080 4.040 3.960 -0.000 0.000 0.309 235 G HA3 0.080 4.040 3.960 -0.000 0.000 0.309 235 G C 0.340 175.233 174.900 -0.011 0.000 1.320 235 G CA 0.656 45.726 45.100 -0.049 0.000 0.941 235 G HN 1.269 nan 8.290 nan 0.000 0.543 236 A N -0.712 122.137 122.820 0.048 0.000 2.445 236 A HA 0.531 4.851 4.320 -0.000 0.000 0.242 236 A C 1.384 179.099 177.584 0.218 0.000 1.075 236 A CA 1.244 53.348 52.037 0.111 0.000 0.777 236 A CB 0.369 19.436 19.000 0.112 0.000 1.013 236 A HN 0.742 nan 8.150 nan 0.000 0.493 237 K N 0.276 120.769 120.400 0.155 0.000 2.305 237 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 237 K C 0.142 176.851 176.600 0.182 0.000 1.047 237 K CA 1.028 57.415 56.287 0.167 0.000 0.976 237 K CB 0.054 32.593 32.500 0.066 0.000 0.765 237 K HN 0.618 nan 8.250 nan 0.000 0.474 238 K N 0.321 120.814 120.400 0.154 0.000 2.318 238 K HA 0.295 4.615 4.320 -0.000 0.000 0.249 238 K C -0.724 175.986 176.600 0.183 0.000 0.942 238 K CA -0.618 55.744 56.287 0.126 0.000 0.808 238 K CB 2.184 34.700 32.500 0.026 0.000 1.189 238 K HN -0.024 nan 8.250 nan 0.000 0.428 239 S N 0.718 116.529 115.700 0.185 0.000 2.656 239 S HA 0.537 5.007 4.470 -0.000 0.000 0.273 239 S C -1.461 173.215 174.600 0.127 0.000 1.168 239 S CA -1.164 57.159 58.200 0.206 0.000 0.817 239 S CB 1.577 64.997 63.200 0.368 0.000 1.146 239 S HN 0.446 nan 8.310 nan 0.000 0.475 240 K N 0.714 121.191 120.400 0.128 0.000 2.259 240 K HA 0.742 5.062 4.320 -0.000 0.000 0.252 240 K C -0.811 175.868 176.600 0.132 0.000 0.936 240 K CA -0.690 55.656 56.287 0.098 0.000 0.810 240 K CB 1.808 34.344 32.500 0.061 0.000 1.143 240 K HN 0.780 nan 8.250 nan 0.000 0.427 241 I N -1.926 118.731 120.570 0.145 0.000 2.934 241 I HA 0.561 4.731 4.170 -0.000 0.000 0.306 241 I C -0.356 175.850 176.117 0.149 0.000 1.110 241 I CA -0.709 60.685 61.300 0.157 0.000 1.019 241 I CB 2.362 40.477 38.000 0.193 0.000 1.227 241 I HN 0.627 nan 8.210 nan 0.000 0.434 242 T N 0.956 115.579 114.554 0.114 0.000 2.924 242 T HA 0.833 5.183 4.350 -0.000 0.000 0.291 242 T C -0.791 173.965 174.700 0.093 0.000 1.045 242 T CA -0.782 61.372 62.100 0.089 0.000 1.015 242 T CB 1.863 70.753 68.868 0.036 0.000 1.103 242 T HN 0.563 nan 8.240 nan 0.000 0.496 243 V N 1.896 121.850 119.914 0.068 0.000 2.525 243 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 243 V C -0.251 175.846 176.094 0.006 0.000 1.034 243 V CA -0.715 61.621 62.300 0.060 0.000 0.863 243 V CB 1.870 33.712 31.823 0.031 0.000 0.999 243 V HN 1.158 nan 8.190 nan 0.000 0.423 244 T N 4.881 119.499 114.554 0.107 0.000 2.779 244 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 244 T C -0.848 174.091 174.700 0.398 0.000 0.987 244 T CA -0.219 61.969 62.100 0.147 0.000 0.966 244 T CB 0.667 69.604 68.868 0.114 0.000 0.933 244 T HN 0.486 nan 8.240 nan 0.000 0.442 245 Y N 2.221 122.637 120.300 0.194 0.000 2.352 245 Y HA 0.523 5.073 4.550 -0.000 0.000 0.339 245 Y C 0.392 176.444 175.900 0.253 0.000 0.992 245 Y CA -1.117 57.128 58.100 0.242 0.000 1.100 245 Y CB 1.842 40.480 38.460 0.297 0.000 1.192 245 Y HN 0.449 nan 8.280 nan 0.000 0.458 246 Q N 4.430 124.438 119.800 0.347 0.000 2.359 246 Q HA 0.463 4.803 4.340 -0.000 0.000 0.274 246 Q C -1.551 174.553 176.000 0.173 0.000 1.074 246 Q CA -1.154 54.786 55.803 0.228 0.000 0.810 246 Q CB 2.426 31.255 28.738 0.152 0.000 1.342 246 Q HN 0.875 nan 8.270 nan 0.000 0.427 247 R N 1.281 121.824 120.500 0.073 0.000 2.562 247 R HA 0.515 4.855 4.340 -0.000 0.000 0.298 247 R C -1.071 175.150 176.300 -0.132 0.000 0.961 247 R CA -0.779 55.272 56.100 -0.081 0.000 0.881 247 R CB 1.795 32.055 30.300 -0.066 0.000 1.159 247 R HN 0.428 nan 8.270 nan 0.000 0.450 248 E N 3.688 123.768 120.200 -0.199 0.000 2.146 248 E HA 0.200 4.550 4.350 -0.000 0.000 0.282 248 E C -0.667 175.807 176.600 -0.210 0.000 0.989 248 E CA -0.403 55.899 56.400 -0.163 0.000 0.799 248 E CB 1.628 31.242 29.700 -0.143 0.000 1.088 248 E HN 0.415 nan 8.360 nan 0.000 0.397 249 M N 2.876 122.408 119.600 -0.113 0.000 2.157 249 M HA 0.210 4.690 4.480 -0.000 0.000 0.354 249 M C -0.704 175.615 176.300 0.031 0.000 1.170 249 M CA -0.554 54.714 55.300 -0.053 0.000 1.060 249 M CB 0.938 33.565 32.600 0.046 0.000 1.615 249 M HN 0.282 nan 8.290 nan 0.000 0.460 250 D N 2.683 122.970 120.400 -0.188 0.000 2.193 250 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 250 D C -1.027 175.410 176.300 0.228 0.000 1.034 250 D CA -0.437 53.553 54.000 -0.016 0.000 0.902 250 D CB 1.606 42.260 40.800 -0.243 0.000 1.182 250 D HN 0.305 nan 8.370 nan 0.000 0.436 251 L N 3.188 124.566 121.223 0.258 0.000 2.255 251 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 251 L C -1.552 175.462 176.870 0.240 0.000 1.046 251 L CA -0.577 54.243 54.840 -0.033 0.000 0.816 251 L CB 0.231 42.112 42.059 -0.297 0.000 1.197 251 L HN 0.270 nan 8.230 nan 0.000 0.427 252 Y N 4.623 125.039 120.300 0.194 0.000 2.334 252 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 252 Y C -0.565 175.462 175.900 0.212 0.000 0.960 252 Y CA -0.317 57.961 58.100 0.296 0.000 1.164 252 Y CB 0.915 39.644 38.460 0.449 0.000 1.155 252 Y HN 0.679 nan 8.280 nan 0.000 0.478 253 Q N 6.928 126.498 119.800 -0.384 0.000 2.342 253 Q HA 0.588 4.928 4.340 -0.000 0.000 0.267 253 Q C -0.959 174.783 176.000 -0.430 0.000 1.038 253 Q CA -1.079 54.550 55.803 -0.291 0.000 0.832 253 Q CB 2.875 31.595 28.738 -0.030 0.000 1.323 253 Q HN 0.794 nan 8.270 nan 0.000 0.448 254 I N -1.347 118.984 120.570 -0.398 0.000 2.530 254 I HA 0.755 4.925 4.170 -0.000 0.000 0.297 254 I C -1.137 174.931 176.117 -0.081 0.000 1.011 254 I CA -0.956 60.189 61.300 -0.258 0.000 1.107 254 I CB 2.145 39.932 38.000 -0.355 0.000 1.285 254 I HN 0.541 nan 8.210 nan 0.000 0.436 255 R N 5.572 126.179 120.500 0.179 0.000 2.548 255 R HA 0.268 4.608 4.340 -0.000 0.000 0.280 255 R C -1.761 174.557 176.300 0.030 0.000 1.061 255 R CA -0.656 55.571 56.100 0.212 0.000 0.915 255 R CB 2.181 32.602 30.300 0.202 0.000 1.210 255 R HN 0.874 nan 8.270 nan 0.000 0.442 256 W N 6.034 127.028 121.300 -0.510 0.000 2.304 256 W HA 0.040 4.699 4.660 -0.000 0.000 0.313 256 W C -0.097 176.093 176.519 -0.548 0.000 1.323 256 W CA 0.022 56.777 57.345 -0.983 0.000 1.223 256 W CB 0.806 29.489 29.460 -1.295 0.000 1.237 256 W HN 0.720 nan 8.180 nan 0.000 0.535 257 N N 3.839 121.964 118.700 -0.959 0.000 2.268 257 N HA 0.191 4.931 4.740 -0.000 0.000 0.204 257 N C 0.987 176.056 175.510 -0.735 0.000 1.124 257 N CA 0.523 53.164 53.050 -0.681 0.000 0.838 257 N CB 0.572 38.708 38.487 -0.585 0.000 0.994 257 N HN 0.690 nan 8.380 nan 0.000 0.489 258 G N -0.547 107.562 108.800 -1.152 0.000 2.436 258 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.204 258 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.204 258 G C 0.412 174.390 174.900 -1.537 0.000 1.026 258 G CA 0.215 44.681 45.100 -1.056 0.000 0.658 258 G HN 0.296 nan 8.290 nan 0.000 0.499 259 F N -0.330 118.887 119.950 -1.222 0.000 2.754 259 F HA 0.502 5.029 4.527 -0.000 0.000 0.316 259 F C 0.562 175.728 175.800 -1.057 0.000 0.959 259 F CA 0.231 57.751 58.000 -0.801 0.000 1.148 259 F CB 0.545 39.348 39.000 -0.330 0.000 0.951 259 F HN 0.461 nan 8.300 nan 0.000 0.625 260 Y N -3.527 116.017 120.300 -1.260 0.000 2.689 260 Y HA 0.555 5.105 4.550 0.000 0.000 0.333 260 Y C -1.515 173.918 175.900 -0.779 0.000 1.208 260 Y CA -2.825 54.795 58.100 -0.799 0.000 1.055 260 Y CB 0.124 38.496 38.460 -0.146 0.000 1.304 260 Y HN -0.079 nan 8.280 nan 0.000 0.455 261 W N 1.715 123.075 121.300 0.100 0.000 2.316 261 W HA 0.748 5.408 4.660 -0.000 0.000 0.311 261 W C -0.119 176.522 176.519 0.203 0.000 1.217 261 W CA -0.011 57.397 57.345 0.105 0.000 1.199 261 W CB 1.618 31.151 29.460 0.122 0.000 1.202 261 W HN 0.798 nan 8.180 nan 0.000 0.528 262 A N 2.202 125.188 122.820 0.275 0.000 2.423 262 A HA 0.946 5.266 4.320 -0.000 0.000 0.304 262 A C -0.397 177.246 177.584 0.099 0.000 1.104 262 A CA -0.674 51.503 52.037 0.233 0.000 0.757 262 A CB 1.258 20.349 19.000 0.152 0.000 1.313 262 A HN 0.719 nan 8.150 nan 0.000 0.423 263 G N -0.858 107.957 108.800 0.025 0.000 2.481 263 G HA2 0.789 4.749 3.960 -0.000 0.000 0.315 263 G HA3 0.789 4.749 3.960 -0.000 0.000 0.315 263 G C -0.715 174.093 174.900 -0.153 0.000 1.231 263 G CA -0.025 44.981 45.100 -0.156 0.000 0.968 263 G HN 1.743 nan 8.290 nan 0.000 0.482 264 A N 0.607 123.237 122.820 -0.318 0.000 2.455 264 A HA 0.733 5.053 4.320 -0.000 0.000 0.300 264 A C -1.013 176.397 177.584 -0.289 0.000 1.040 264 A CA -0.791 51.109 52.037 -0.230 0.000 0.697 264 A CB 1.931 20.851 19.000 -0.132 0.000 1.265 264 A HN 0.693 nan 8.150 nan 0.000 0.407 265 N N 0.796 119.371 118.700 -0.209 0.000 2.442 265 N HA 0.570 5.310 4.740 -0.000 0.000 0.274 265 N C -1.963 173.458 175.510 -0.148 0.000 1.002 265 N CA -0.186 52.895 53.050 0.051 0.000 0.910 265 N CB 0.645 39.360 38.487 0.381 0.000 1.244 265 N HN 0.497 nan 8.380 nan 0.000 0.492 266 Y N 2.204 122.589 120.300 0.142 0.000 2.369 266 Y HA 0.333 4.884 4.550 0.000 0.000 0.337 266 Y C 0.453 176.478 175.900 0.209 0.000 0.961 266 Y CA -0.774 57.403 58.100 0.127 0.000 1.186 266 Y CB 1.062 39.493 38.460 -0.050 0.000 1.139 266 Y HN 0.168 nan 8.280 nan 0.000 0.494 267 K N 2.540 123.118 120.400 0.296 0.000 2.350 267 K HA -0.012 4.308 4.320 -0.000 0.000 0.279 267 K C 0.357 177.082 176.600 0.210 0.000 1.027 267 K CA -0.120 56.280 56.287 0.187 0.000 0.969 267 K CB 0.310 32.879 32.500 0.115 0.000 0.954 267 K HN 0.722 nan 8.250 nan 0.000 0.474 268 N N 2.269 121.043 118.700 0.122 0.000 2.714 268 N HA -0.224 4.516 4.740 -0.000 0.000 0.253 268 N C -0.276 175.338 175.510 0.173 0.000 1.024 268 N CA 0.262 53.365 53.050 0.089 0.000 0.726 268 N CB -1.212 37.294 38.487 0.032 0.000 0.908 268 N HN 0.584 nan 8.380 nan 0.000 0.542 269 F N 0.144 120.163 119.950 0.115 0.000 2.456 269 F HA 0.220 4.747 4.527 0.000 0.000 0.298 269 F C 1.025 176.878 175.800 0.088 0.000 1.104 269 F CA 0.912 59.002 58.000 0.151 0.000 1.435 269 F CB 0.346 39.515 39.000 0.281 0.000 1.078 269 F HN 0.104 nan 8.300 nan 0.000 0.546 270 K N -0.445 120.033 120.400 0.130 0.000 2.468 270 K HA 0.428 4.748 4.320 -0.000 0.000 0.252 270 K C -1.011 175.540 176.600 -0.083 0.000 0.932 270 K CA -0.600 55.654 56.287 -0.056 0.000 0.794 270 K CB 2.211 34.607 32.500 -0.174 0.000 1.241 270 K HN -0.277 nan 8.250 nan 0.000 0.428 271 T N 2.531 117.011 114.554 -0.124 0.000 2.841 271 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 271 T C -0.747 173.823 174.700 -0.216 0.000 1.000 271 T CA -0.997 61.026 62.100 -0.128 0.000 0.977 271 T CB 1.070 69.891 68.868 -0.079 0.000 0.979 271 T HN 0.293 nan 8.240 nan 0.000 0.446 272 R N 2.027 122.371 120.500 -0.260 0.000 2.513 272 R HA 0.643 4.983 4.340 -0.000 0.000 0.301 272 R C -1.100 175.113 176.300 -0.144 0.000 0.968 272 R CA -0.740 55.063 56.100 -0.494 0.000 0.872 272 R CB 1.932 31.722 30.300 -0.848 0.000 1.177 272 R HN 0.600 nan 8.270 nan 0.000 0.444 273 T N 3.233 117.828 114.554 0.067 0.000 2.965 273 T HA 0.339 4.689 4.350 -0.000 0.000 0.306 273 T C -1.102 173.896 174.700 0.496 0.000 0.991 273 T CA -0.471 61.788 62.100 0.265 0.000 1.001 273 T CB 0.747 69.715 68.868 0.165 0.000 0.984 273 T HN 0.433 nan 8.240 nan 0.000 0.446 274 F N 3.695 123.819 119.950 0.289 0.000 2.375 274 F HA 0.589 5.115 4.527 -0.000 0.000 0.361 274 F C 0.020 175.895 175.800 0.125 0.000 1.117 274 F CA -0.863 57.267 58.000 0.217 0.000 1.037 274 F CB 0.708 39.843 39.000 0.225 0.000 1.192 274 F HN 0.270 nan 8.300 nan 0.000 0.452 275 K N 5.225 125.445 120.400 -0.299 0.000 2.307 275 K HA 0.411 4.731 4.320 -0.000 0.000 0.263 275 K C -0.838 175.432 176.600 -0.550 0.000 0.973 275 K CA -0.586 55.506 56.287 -0.326 0.000 0.846 275 K CB 1.269 33.698 32.500 -0.120 0.000 1.100 275 K HN 0.669 nan 8.250 nan 0.000 0.438 276 S N 2.066 117.464 115.700 -0.503 0.000 2.565 276 S HA 0.477 4.947 4.470 -0.000 0.000 0.290 276 S C -0.485 174.007 174.600 -0.178 0.000 1.150 276 S CA -0.562 57.399 58.200 -0.399 0.000 1.058 276 S CB 1.719 64.732 63.200 -0.311 0.000 1.032 276 S HN 0.456 nan 8.310 nan 0.000 0.510 277 T N 2.923 117.326 114.554 -0.252 0.000 2.807 277 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 277 T C -1.502 173.017 174.700 -0.301 0.000 0.993 277 T CA -0.185 61.826 62.100 -0.147 0.000 0.970 277 T CB 0.374 69.168 68.868 -0.123 0.000 0.950 277 T HN 0.619 nan 8.240 nan 0.000 0.441 278 Y N 1.157 121.440 120.300 -0.029 0.000 2.409 278 Y HA 0.416 4.966 4.550 0.000 0.000 0.343 278 Y C 0.488 176.343 175.900 -0.075 0.000 0.973 278 Y CA -1.072 56.993 58.100 -0.058 0.000 1.064 278 Y CB 1.592 40.022 38.460 -0.051 0.000 1.207 278 Y HN 0.598 nan 8.280 nan 0.000 0.452 279 E N 3.846 124.058 120.200 0.021 0.000 2.229 279 E HA 0.417 4.767 4.350 -0.000 0.000 0.283 279 E C -1.224 175.314 176.600 -0.104 0.000 1.030 279 E CA -0.316 56.066 56.400 -0.031 0.000 0.836 279 E CB 0.643 30.310 29.700 -0.056 0.000 1.068 279 E HN 0.567 nan 8.360 nan 0.000 0.401 280 I N 3.865 124.333 120.570 -0.170 0.000 2.321 280 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 280 I C -0.207 175.648 176.117 -0.438 0.000 0.998 280 I CA -0.639 60.420 61.300 -0.402 0.000 1.227 280 I CB 1.312 38.909 38.000 -0.672 0.000 1.368 280 I HN 0.444 nan 8.210 nan 0.000 0.466 281 D N 6.055 126.188 120.400 -0.445 0.000 2.467 281 D HA 0.127 4.767 4.640 -0.000 0.000 0.220 281 D C 0.410 176.390 176.300 -0.534 0.000 1.103 281 D CA -0.356 53.422 54.000 -0.370 0.000 0.886 281 D CB 0.519 41.136 40.800 -0.304 0.000 1.025 281 D HN 0.391 nan 8.370 nan 0.000 0.514 282 W N 2.195 123.267 121.300 -0.380 0.000 2.418 282 W HA 0.001 4.661 4.660 -0.000 0.000 0.292 282 W C 2.214 178.414 176.519 -0.532 0.000 1.213 282 W CA 0.229 57.327 57.345 -0.412 0.000 1.283 282 W CB 0.065 29.296 29.460 -0.382 0.000 1.119 282 W HN 0.474 nan 8.180 nan 0.000 0.542 283 E N 0.428 120.504 120.200 -0.207 0.000 2.077 283 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 283 E C 1.356 177.536 176.600 -0.701 0.000 0.989 283 E CA 1.174 57.382 56.400 -0.321 0.000 0.800 283 E CB -0.216 29.389 29.700 -0.159 0.000 0.746 283 E HN 0.223 nan 8.360 nan 0.000 0.452 284 N N -0.255 118.020 118.700 -0.710 0.000 2.205 284 N HA -0.009 4.731 4.740 -0.000 0.000 0.201 284 N C -0.715 174.298 175.510 -0.829 0.000 1.128 284 N CA 0.221 52.866 53.050 -0.674 0.000 0.867 284 N CB 0.486 38.767 38.487 -0.344 0.000 0.996 284 N HN 0.242 nan 8.380 nan 0.000 0.503 285 H N -0.520 118.027 119.070 -0.872 0.000 2.770 285 H HA -0.138 4.418 4.556 0.000 0.000 0.309 285 H C -0.368 174.443 175.328 -0.863 0.000 1.206 285 H CA 0.838 56.009 56.048 -1.461 0.000 1.147 285 H CB -2.003 27.050 29.762 -1.180 0.000 1.422 285 H HN 0.334 nan 8.280 nan 0.000 0.420 286 K N 0.270 120.308 120.400 -0.603 0.000 2.340 286 K HA 0.729 5.049 4.320 -0.000 0.000 0.244 286 K C 0.297 176.718 176.600 -0.300 0.000 0.973 286 K CA -0.623 55.486 56.287 -0.297 0.000 0.828 286 K CB 3.210 35.578 32.500 -0.221 0.000 1.226 286 K HN 0.063 nan 8.250 nan 0.000 0.437 287 V N -2.006 117.755 119.914 -0.255 0.000 3.040 287 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 287 V C -1.121 174.906 176.094 -0.112 0.000 1.115 287 V CA -0.821 61.304 62.300 -0.292 0.000 0.998 287 V CB 1.950 33.353 31.823 -0.699 0.000 1.042 287 V HN 0.710 nan 8.190 nan 0.000 0.433 288 K N 2.597 122.982 120.400 -0.025 0.000 2.482 288 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 288 K C -1.681 174.881 176.600 -0.063 0.000 0.936 288 K CA -0.911 55.365 56.287 -0.018 0.000 0.791 288 K CB 2.315 34.776 32.500 -0.066 0.000 1.213 288 K HN 0.856 nan 8.250 nan 0.000 0.428 289 L N 5.951 127.074 121.223 -0.167 0.000 2.500 289 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 289 L C 0.454 177.138 176.870 -0.310 0.000 1.149 289 L CA 0.601 55.145 54.840 -0.493 0.000 0.897 289 L CB 0.183 42.023 42.059 -0.364 0.000 1.178 289 L HN 0.793 nan 8.230 nan 0.000 0.473 290 L N 2.890 123.913 121.223 -0.334 0.000 2.408 290 L HA 0.336 4.676 4.340 -0.000 0.000 0.215 290 L C -0.081 176.680 176.870 -0.181 0.000 1.081 290 L CA 0.197 54.919 54.840 -0.197 0.000 0.840 290 L CB 0.148 42.117 42.059 -0.150 0.000 1.002 290 L HN 0.699 nan 8.230 nan 0.000 0.468 291 D N -1.289 118.969 120.400 -0.236 0.000 2.720 291 D HA 0.237 4.877 4.640 -0.000 0.000 0.239 291 D C -1.038 175.128 176.300 -0.223 0.000 1.218 291 D CA -0.259 53.633 54.000 -0.179 0.000 0.748 291 D CB 1.601 42.318 40.800 -0.138 0.000 1.387 291 D HN -0.044 nan 8.370 nan 0.000 0.438 292 T N -0.342 114.114 114.554 -0.164 0.000 2.893 292 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 292 T C -0.895 173.737 174.700 -0.114 0.000 1.027 292 T CA -0.931 61.043 62.100 -0.210 0.000 0.988 292 T CB 1.803 70.640 68.868 -0.052 0.000 1.043 292 T HN 0.367 nan 8.240 nan 0.000 0.461 293 K N 2.167 122.480 120.400 -0.146 0.000 2.637 293 K HA 0.274 4.594 4.320 -0.000 0.000 0.248 293 K C -1.150 175.506 176.600 0.094 0.000 0.971 293 K CA -0.352 55.920 56.287 -0.025 0.000 0.858 293 K CB 1.560 34.035 32.500 -0.042 0.000 1.170 293 K HN 0.774 nan 8.250 nan 0.000 0.443 294 E N 2.722 123.009 120.200 0.144 0.000 2.115 294 E HA 0.148 4.498 4.350 -0.000 0.000 0.282 294 E C -0.600 176.177 176.600 0.296 0.000 0.987 294 E CA -0.351 56.178 56.400 0.216 0.000 0.797 294 E CB 1.476 31.062 29.700 -0.191 0.000 1.086 294 E HN 0.603 nan 8.360 nan 0.000 0.397 295 T N 0.722 115.531 114.554 0.426 0.000 2.907 295 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 295 T C -0.517 174.340 174.700 0.262 0.000 1.043 295 T CA -1.124 61.147 62.100 0.284 0.000 1.003 295 T CB 1.840 70.796 68.868 0.147 0.000 1.084 295 T HN 0.486 nan 8.240 nan 0.000 0.483 296 E N 1.410 121.696 120.200 0.143 0.000 2.340 296 E HA 0.534 4.884 4.350 -0.000 0.000 0.273 296 E C -1.392 175.194 176.600 -0.024 0.000 0.891 296 E CA -1.187 55.209 56.400 -0.007 0.000 0.757 296 E CB 1.656 31.335 29.700 -0.034 0.000 1.231 296 E HN 0.531 nan 8.360 nan 0.000 0.439 297 N N 1.991 120.647 118.700 -0.072 0.000 2.319 297 N HA 0.379 5.119 4.740 -0.000 0.000 0.305 297 N C -1.255 174.186 175.510 -0.114 0.000 1.103 297 N CA -0.847 52.157 53.050 -0.078 0.000 0.815 297 N CB 1.459 39.901 38.487 -0.074 0.000 1.288 297 N HN 0.454 nan 8.380 nan 0.000 0.493 298 N N 1.547 120.169 118.700 -0.129 0.000 2.609 298 N HA 0.155 4.895 4.740 -0.000 0.000 0.268 298 N C -0.392 174.956 175.510 -0.270 0.000 1.106 298 N CA -0.296 52.653 53.050 -0.168 0.000 0.823 298 N CB 2.006 40.431 38.487 -0.103 0.000 1.263 298 N HN 0.326 nan 8.380 nan 0.000 0.533 299 K N 0.000 120.092 120.400 -0.513 0.000 2.780 299 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 299 K CA 0.000 55.871 56.287 -0.693 0.000 0.838 299 K CB 0.000 31.894 32.500 -1.010 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543